(Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid

C20H28N2O4 — CID 67830071

IUPAC(Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid
SMILESC/C=C\CC(C(=O)O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cccnc1
InChIInChI=1S/C20H28N2O4/c1-5-6-9-16(18(23)24)15-10-12-22(19(25)26-20(2,3)4)17(15)14-8-7-11-21-13-14/h5-8,11,13,15-17H,9-10,12H2,1-4H3,(H,23,24)/b6-5-/t15-,16?,17+/m0/s1
InChIKeyWQNSYJRJJHNBOC-ZQMASLLOSA-N
MW360.45 g/mol
LogP4.05
Rot. Bonds5

About (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid

(Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid (PubChem CID 67830071) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid
PubChem CID67830071
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid
SMILESC/C=C\CC(C(=O)O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cccnc1
InChIInChI=1S/C20H28N2O4/c1-5-6-9-16(18(23)24)15-10-12-22(19(25)26-20(2,3)4)17(15)14-8-7-11-21-13-14/h5-8,11,13,15-17H,9-10,12H2,1-4H3,(H,23,24)/b6-5-/t15-,16?,17+/m0/s1
InChIKeyWQNSYJRJJHNBOC-ZQMASLLOSA-N
XLogP4.05
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid?
The IUPAC name of (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid (CID 67830071) is (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid is C/C=C\CC(C(=O)O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cccnc1.
What is the InChIKey of (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid?
The InChIKey is WQNSYJRJJHNBOC-ZQMASLLOSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-6-9-16(18(23)24)15-10-12-22(19(25)26-20(2,3)4)17(15)14-8-7-11-21-13-14/h5-8,11,13,15-17H,9-10,12H2,1-4H3,(H,23,24)/b6-5-/t15-,16?,17+/m0/s1.
What are the key properties of (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid?
(Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid has a molecular weight of 360.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridin-3-ylpyrrolidin-3-yl]hex-4-enoic acid is sourced from PubChem (CID 67830071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).