3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane

C97H137B2BrCl3N3O13 — CID 162150483

About 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane

3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane (PubChem CID 162150483) has the molecular formula C97H137B2BrCl3N3O13 and a molecular weight of 1761.06 g/mol. Its IUPAC name is 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane
• PubChem CID: 162150483
• Molecular Formula: C97H137B2BrCl3N3O13
• Molecular Weight: 1761.06 g/mol
• Exact Mass: 1757.86
• IUPAC Name: 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane
• SMILES: C/C=C/B1OC(C)(C)C(C)(C)O1.C=C1CCCC1.CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C=C2CCCC2)c(Cl)c1.CC1(C)OB(C=C2CCCC2)OC1(C)C.CCOC(=O)CCN1C=C(C(C)C)[C@](C)(c2ccc(Br)c(Cl)c2)CC1=O.CCOC(=O)CCN1C=C(C(C)C)[C@](C)(c2ccc(C=C3CCCC3)c(Cl)c2)CC1=O
• InChI: InChI=1S/C26H34ClNO3.C24H30ClNO3.C20H25BrClNO3.C12H21BO2.C9H17BO2.C6H10/c1-5-31-25(30)12-13-28-17-22(18(2)3)26(4,16-24(28)29)21-11-10-20(23(27)15-21)14-19-8-6-7-9-19;1-16(2)20-15-26(11-10-23(28)29)22(27)14-24(20,3)19-9-8-18(21(25)13-19)12-17-6-4-5-7-17;1-5-26-19(25)8-9-23-12-15(13(2)3)20(4,11-18(23)24)14-6-7-16(21)17(22)10-14;1-11(2)12(3,4)15-13(14-11)9-10-7-5-6-8-10;1-6-7-10-11-8(2,3)9(4,5)12-10;1-6-4-2-3-5-6/h10-11,14-15,17-18H,5-9,12-13,16H2,1-4H3;8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,28,29);6-7,10,12-13H,5,8-9,11H2,1-4H3;9H,5-8H2,1-4H3;6-7H,1-5H3;1-5H2/b;;;;7-6+;/t26-;24-;20-;;;/m000.../s1
• InChIKey: ZLDJCOSIFDWQOA-HPXABAHHSA-N
• XLogP: 24.60
• TPSA: 187.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.06
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?

The IUPAC name of 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane (CID 162150483) is 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?

The canonical SMILES for 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane is C/C=C/B1OC(C)(C)C(C)(C)O1.C=C1CCCC1.CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C=C2CCCC2)c(Cl)c1.CC1(C)OB(C=C2CCCC2)OC1(C)C.CCOC(=O)CCN1C=C(C(C)C)[C@](C)(c2ccc(Br)c(Cl)c2)CC1=O.CCOC(=O)CCN1C=C(C(C)C)[C@](C)(c2ccc(C=C3CCCC3)c(Cl)c2)CC1=O.

What is the InChIKey of 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?

The InChIKey is ZLDJCOSIFDWQOA-HPXABAHHSA-N. The full InChI is InChI=1S/C26H34ClNO3.C24H30ClNO3.C20H25BrClNO3.C12H21BO2.C9H17BO2.C6H10/c1-5-31-25(30)12-13-28-17-22(18(2)3)26(4,16-24(28)29)21-11-10-20(23(27)15-21)14-19-8-6-7-9-19;1-16(2)20-15-26(11-10-23(28)29)22(27)14-24(20,3)19-9-8-18(21(25)13-19)12-17-6-4-5-7-17;1-5-26-19(25)8-9-23-12-15(13(2)3)20(4,11-18(23)24)14-6-7-16(21)17(22)10-14;1-11(2)12(3,4)15-13(14-11)9-10-7-5-6-8-10;1-6-7-10-11-8(2,3)9(4,5)12-10;1-6-4-2-3-5-6/h10-11,14-15,17-18H,5-9,12-13,16H2,1-4H3;8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,28,29);6-7,10,12-13H,5,8-9,11H2,1-4H3;9H,5-8H2,1-4H3;6-7H,1-5H3;1-5H2/b;;;;7-6+;/t26-;24-;20-;;;/m000.../s1.

What are the key properties of 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?

3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 1761.06 g/mol, XLogP of 24.60, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162150483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).