3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid

C18H17N3O2 — CID 170157115

IUPAC3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1[C@@H]1CCN(c2cncc(C#N)c2)C1
InChIInChI=1S/C18H17N3O2/c1-12-2-3-14(18(22)23)7-17(12)15-4-5-21(11-15)16-6-13(8-19)9-20-10-16/h2-3,6-7,9-10,15H,4-5,11H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyPXACXCKOLOMODM-OAHLLOKOSA-N
MW307.35 g/mol
LogP2.95
Rot. Bonds3

About 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid

3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid (PubChem CID 170157115) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
PubChem CID170157115
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1[C@@H]1CCN(c2cncc(C#N)c2)C1
InChIInChI=1S/C18H17N3O2/c1-12-2-3-14(18(22)23)7-17(12)15-4-5-21(11-15)16-6-13(8-19)9-20-10-16/h2-3,6-7,9-10,15H,4-5,11H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyPXACXCKOLOMODM-OAHLLOKOSA-N
XLogP2.95
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid (CID 170157115) is 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1[C@@H]1CCN(c2cncc(C#N)c2)C1.
What is the InChIKey of 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid?
The InChIKey is PXACXCKOLOMODM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-2-3-14(18(22)23)7-17(12)15-4-5-21(11-15)16-6-13(8-19)9-20-10-16/h2-3,6-7,9-10,15H,4-5,11H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid?
3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 170157115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).