(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C18H25N3O3 — CID 86283474

IUPAC(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCC2CCCCC2)C[C@H]1c1ccncc1
InChIInChI=1S/C18H25N3O3/c22-17(23)16-12-21(11-15(16)14-6-8-19-9-7-14)18(24)20-10-13-4-2-1-3-5-13/h6-9,13,15-16H,1-5,10-12H2,(H,20,24)(H,22,23)/t15-,16+/m0/s1
InChIKeyIMNVHAFMJOPVNQ-JKSUJKDBSA-N
MW331.42 g/mol
LogP2.47
Rot. Bonds4

About (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 86283474) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID86283474
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCC2CCCCC2)C[C@H]1c1ccncc1
InChIInChI=1S/C18H25N3O3/c22-17(23)16-12-21(11-15(16)14-6-8-19-9-7-14)18(24)20-10-13-4-2-1-3-5-13/h6-9,13,15-16H,1-5,10-12H2,(H,20,24)(H,22,23)/t15-,16+/m0/s1
InChIKeyIMNVHAFMJOPVNQ-JKSUJKDBSA-N
XLogP2.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)-4-pyridin-4-yloxypiperidine-1-carboxamide
CID 119070282
(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72889732
1-(cyclohexylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43371699
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001
N-[[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-4-pyridin-4-ylpiperidine-1-carboxamide
CID 126423425
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70774229
1-[1-(cyclopentylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311935
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
N-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 126453634
2-cyclohexyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 121108728
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
(3S,4R)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70788176

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 86283474) is (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCC2CCCCC2)C[C@H]1c1ccncc1.
What is the InChIKey of (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is IMNVHAFMJOPVNQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(23)16-12-21(11-15(16)14-6-8-19-9-7-14)18(24)20-10-13-4-2-1-3-5-13/h6-9,13,15-16H,1-5,10-12H2,(H,20,24)(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).