methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H46BN3O5 — CID 123956933

About methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123956933) has the molecular formula C31H46BN3O5 and a molecular weight of 551.54 g/mol. Its IUPAC name is methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123956933
• Molecular Formula: C31H46BN3O5
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.35
• IUPAC Name: methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C)=N/C1=C1/CCCN1C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C31H46BN3O5/c1-10-21-13-16-24(23-15-14-22(18-20(23)4)32-39-30(5,6)31(7,8)40-32)33-27(21)25-12-11-17-35(25)28(36)26(19(2)3)34-29(37)38-9/h14-15,18-19,21,26H,10-13,16-17H2,1-9H3,(H,34,37)/b27-25-
• InChIKey: VCLBGBDQCAKYNS-RFBIWTDZSA-N
• XLogP: 5.12
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123956933) is methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C)=N/C1=C1/CCCN1C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VCLBGBDQCAKYNS-RFBIWTDZSA-N. The full InChI is InChI=1S/C31H46BN3O5/c1-10-21-13-16-24(23-15-14-22(18-20(23)4)32-39-30(5,6)31(7,8)40-32)33-27(21)25-12-11-17-35(25)28(36)26(19(2)3)34-29(37)38-9/h14-15,18-19,21,26H,10-13,16-17H2,1-9H3,(H,34,37)/b27-25-.

What are the key properties of methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 551.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2Z)-2-[3-ethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123956933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).