2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

C20H23N3O3 — CID 70772022

IUPAC2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCC(=O)N[C@@H]1CN(c2nc(C)ccc2C(=O)O)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H23N3O3/c1-12-4-7-15(8-5-12)17-10-23(11-18(17)22-14(3)24)19-16(20(25)26)9-6-13(2)21-19/h4-9,17-18H,10-11H2,1-3H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyHFBRFKFEZCWWJT-ZWKOTPCHSA-N
MW353.42 g/mol
LogP2.51
Rot. Bonds4

About 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid (PubChem CID 70772022) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
PubChem CID70772022
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCC(=O)N[C@@H]1CN(c2nc(C)ccc2C(=O)O)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H23N3O3/c1-12-4-7-15(8-5-12)17-10-23(11-18(17)22-14(3)24)19-16(20(25)26)9-6-13(2)21-19/h4-9,17-18H,10-11H2,1-3H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyHFBRFKFEZCWWJT-ZWKOTPCHSA-N
XLogP2.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid (CID 70772022) is 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid is CC(=O)N[C@@H]1CN(c2nc(C)ccc2C(=O)O)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is HFBRFKFEZCWWJT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-4-7-15(8-5-12)17-10-23(11-18(17)22-14(3)24)19-16(20(25)26)9-6-13(2)21-19/h4-9,17-18H,10-11H2,1-3H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid?
2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 70772022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).