(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C16H23N3O3 — CID 72870323

IUPAC(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(CC(=O)NCc2ccccn2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23N3O3/c1-11(2)13-8-19(9-14(13)16(21)22)10-15(20)18-7-12-5-3-4-6-17-12/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyPJOVVBDNYGQWBM-UONOGXRCSA-N
MW305.38 g/mol
LogP0.99
Rot. Bonds6

About (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72870323) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72870323
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(CC(=O)NCc2ccccn2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23N3O3/c1-11(2)13-8-19(9-14(13)16(21)22)10-15(20)18-7-12-5-3-4-6-17-12/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyPJOVVBDNYGQWBM-UONOGXRCSA-N
XLogP0.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 108999232
2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 72894294
2-[(2R)-2-phenylthiomorpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 97214559
2-(4-benzylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 46488455
2-(4-aminopiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 79333901
2-(6-hydroxy-4-propyl-1,4-diazepan-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 74242130
2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 72893791
4-hydroxy-N-(pyridin-2-ylmethyl)pentanamide
CID 79016708
(3R,4R)-1-[(3-methyl-2-pyridinyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128090
2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 95311404
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 46056291
2-[(2R,3S,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 96516214

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72870323) is (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(CC(=O)NCc2ccccn2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PJOVVBDNYGQWBM-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(2)13-8-19(9-14(13)16(21)22)10-15(20)18-7-12-5-3-4-6-17-12/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72870323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).