(3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C18H25N3O3 — CID 72901333

IUPAC(3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCC2CCCCC2)C[C@H]1c1ccccn1
InChIInChI=1S/C18H25N3O3/c22-17(23)15-12-21(11-14(15)16-8-4-5-9-19-16)18(24)20-10-13-6-2-1-3-7-13/h4-5,8-9,13-15H,1-3,6-7,10-12H2,(H,20,24)(H,22,23)/t14-,15-/m1/s1
InChIKeyDXEXASOMZUJVAR-HUUCEWRRSA-N
MW331.42 g/mol
LogP2.47
Rot. Bonds4

About (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72901333) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72901333
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCC2CCCCC2)C[C@H]1c1ccccn1
InChIInChI=1S/C18H25N3O3/c22-17(23)15-12-21(11-14(15)16-8-4-5-9-19-16)18(24)20-10-13-6-2-1-3-7-13/h4-5,8-9,13-15H,1-3,6-7,10-12H2,(H,20,24)(H,22,23)/t14-,15-/m1/s1
InChIKeyDXEXASOMZUJVAR-HUUCEWRRSA-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

2-(1-{2-Oxo-2-[(2-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid
CID 2738302
3,4-Dimethyl-6-[(pyridin-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2826209
3-{(5-Oxo-1-(3-{(benzylamino)carbonylamino}phenyl)pyrrolidin-3-yl)carbonylamino}-3-(3-pyridyl)propanoic acid
CID 22591800
3-{[1-(3-Guanidino-phenyl)-5-oxo-pyrrolidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 22591867
[7-({3-[(Pyridin-2-ylmethyl)-amino]-propionylamino}-methyl)-6,9-dihydro-5H-benzocyclohepten-5-yl]-acetic acid
CID 22594355
3-[(Pyridin-2-ylmethyl)-carbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 654023
2-({[2-(4-Pyridinyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2947010
3-phenyl-3-(3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)ureido)propanoic acid
CID 45268644
2-{[(2-Pyridinylmethyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 2932012
(3S,4S)-4-amino-1-[isopropyl-[2-(2-pyridyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278240
2-(4-Fluorophenyl)-1-[3-(hydroxymethyl)-4-(pyridin-2-YL)pyrrolidin-1-YL]ethan-1-one
CID 110203325
4-Amino-1-[isopropyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-pyrrolidine-3-carboxylic acid
CID 44272379

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 72901333) is (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCC2CCCCC2)C[C@H]1c1ccccn1.
What is the InChIKey of (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is DXEXASOMZUJVAR-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(23)15-12-21(11-14(15)16-8-4-5-9-19-16)18(24)20-10-13-6-2-1-3-7-13/h4-5,8-9,13-15H,1-3,6-7,10-12H2,(H,20,24)(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-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,4S)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72901333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).