(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid

C22H27N3O4 — CID 134209497

IUPAC(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N[C@H]3CCN(CC4CC4)C[C@@H]3C(=O)O)no2)cc1C
InChIInChI=1S/C22H27N3O4/c1-13-3-6-16(9-14(13)2)20-10-19(24-29-20)21(26)23-18-7-8-25(11-15-4-5-15)12-17(18)22(27)28/h3,6,9-10,15,17-18H,4-5,7-8,11-12H2,1-2H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyGKEMWYURNPVXBS-ROUUACIJSA-N
MW397.48 g/mol
LogP2.87
Rot. Bonds6

About (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid

(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 134209497) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID134209497
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N[C@H]3CCN(CC4CC4)C[C@@H]3C(=O)O)no2)cc1C
InChIInChI=1S/C22H27N3O4/c1-13-3-6-16(9-14(13)2)20-10-19(24-29-20)21(26)23-18-7-8-25(11-15-4-5-15)12-17(18)22(27)28/h3,6,9-10,15,17-18H,4-5,7-8,11-12H2,1-2H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyGKEMWYURNPVXBS-ROUUACIJSA-N
XLogP2.87
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate
CID 138676199
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209473
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine
CID 158213853
(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209518
N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 164607309
(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid
CID 138676274
N-[(2R)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 93140608
N,5-bis(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 17011912

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (CID 134209497) is (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)N[C@H]3CCN(CC4CC4)C[C@@H]3C(=O)O)no2)cc1C.
What is the InChIKey of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is GKEMWYURNPVXBS-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-3-6-16(9-14(13)2)20-10-19(24-29-20)21(26)23-18-7-8-25(11-15-4-5-15)12-17(18)22(27)28/h3,6,9-10,15,17-18H,4-5,7-8,11-12H2,1-2H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 134209497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).