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

C20H21F2N3O4 — CID 134209473

IUPAC1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(NC1CCN(CC2CC2)CC1C(=O)O)c1cc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C20H21F2N3O4/c21-12-3-4-13(15(22)7-12)17-8-18(29-24-17)19(26)23-16-5-6-25(9-11-1-2-11)10-14(16)20(27)28/h3-4,7-8,11,14,16H,1-2,5-6,9-10H2,(H,23,26)(H,27,28)
InChIKeyWTHLOTSMTAAFDY-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.53
Rot. Bonds6

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

1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 134209473) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID134209473
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(NC1CCN(CC2CC2)CC1C(=O)O)c1cc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C20H21F2N3O4/c21-12-3-4-13(15(22)7-12)17-8-18(29-24-17)19(26)23-16-5-6-25(9-11-1-2-11)10-14(16)20(27)28/h3-4,7-8,11,14,16H,1-2,5-6,9-10H2,(H,23,26)(H,27,28)
InChIKeyWTHLOTSMTAAFDY-UHFFFAOYSA-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

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Related Compounds

(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid
CID 138676274
(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-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
N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
CID 138676418
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
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)-3-[[(1R)-1-cyclobutylethyl]carbamoyl]-1-[(1R,2R)-2-methylcyclopentyl]piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
CID 164607300
(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
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209497
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid (CID 134209473) is 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid is O=C(NC1CCN(CC2CC2)CC1C(=O)O)c1cc(-c2ccc(F)cc2F)no1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is WTHLOTSMTAAFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c21-12-3-4-13(15(22)7-12)17-8-18(29-24-17)19(26)23-16-5-6-25(9-11-1-2-11)10-14(16)20(27)28/h3-4,7-8,11,14,16H,1-2,5-6,9-10H2,(H,23,26)(H,27,28).
What are the key properties of 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid?
1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-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 1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 134209473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).