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

C20H21F2N3O4 — CID 138676274

IUPAC(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)O)c1nc(-c2ccc(F)cc2F)co1
InChIInChI=1S/C20H21F2N3O4/c21-12-3-4-13(15(22)7-12)17-10-29-19(24-17)18(26)23-16-5-6-25(8-11-1-2-11)9-14(16)20(27)28/h3-4,7,10-11,14,16H,1-2,5-6,8-9H2,(H,23,26)(H,27,28)/t14-,16-/m0/s1
InChIKeyZSRGUQLSEJBINO-HOCLYGCPSA-N
MW405.40 g/mol
LogP2.53
Rot. Bonds6

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

(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 138676274) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID138676274
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)O)c1nc(-c2ccc(F)cc2F)co1
InChIInChI=1S/C20H21F2N3O4/c21-12-3-4-13(15(22)7-12)17-10-29-19(24-17)18(26)23-16-5-6-25(8-11-1-2-11)9-14(16)20(27)28/h3-4,7,10-11,14,16H,1-2,5-6,8-9H2,(H,23,26)(H,27,28)/t14-,16-/m0/s1
InChIKeyZSRGUQLSEJBINO-HOCLYGCPSA-N
XLogP2.53
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209473
(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209518
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
4-(2,4-difluorophenyl)-1,3-oxazole-2-carboxylic acid
CID 134209886
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
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
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
(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
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526
1-cyclopentyl-4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209273
(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 156757588

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid (CID 138676274) is (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid is O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)O)c1nc(-c2ccc(F)cc2F)co1.
What is the InChIKey of (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is ZSRGUQLSEJBINO-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c21-12-3-4-13(15(22)7-12)17-10-29-19(24-17)18(26)23-16-5-6-25(8-11-1-2-11)9-14(16)20(27)28/h3-4,7,10-11,14,16H,1-2,5-6,8-9H2,(H,23,26)(H,27,28)/t14-,16-/m0/s1.
What are the key properties of (3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid?
(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 2.53, 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-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 138676274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).