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

C21H23F2N3O4 — CID 156757588

IUPAC(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESC[C@H](C1CC1)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C21H23F2N3O4/c1-11(12-2-3-12)26-7-6-17(15(10-26)21(28)29)24-20(27)18-9-19(30-25-18)14-5-4-13(22)8-16(14)23/h4-5,8-9,11-12,15,17H,2-3,6-7,10H2,1H3,(H,24,27)(H,28,29)/t11-,15+,17+/m1/s1
InChIKeyHBZSRKXJKSFBDQ-PJQXDXOGSA-N
MW419.43 g/mol
LogP2.92
Rot. Bonds6

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

(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 156757588) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID156757588
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESC[C@H](C1CC1)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C21H23F2N3O4/c1-11(12-2-3-12)26-7-6-17(15(10-26)21(28)29)24-20(27)18-9-19(30-25-18)14-5-4-13(22)8-16(14)23/h4-5,8-9,11-12,15,17H,2-3,6-7,10H2,1H3,(H,24,27)(H,28,29)/t11-,15+,17+/m1/s1
InChIKeyHBZSRKXJKSFBDQ-PJQXDXOGSA-N
XLogP2.92
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid
CID 150577491
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526
(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
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
CID 151912713
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211654
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate
CID 154585117
N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 164607348
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (CID 156757588) is (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is C[C@H](C1CC1)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is HBZSRKXJKSFBDQ-PJQXDXOGSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-11(12-2-3-12)26-7-6-17(15(10-26)21(28)29)24-20(27)18-9-19(30-25-18)14-5-4-13(22)8-16(14)23/h4-5,8-9,11-12,15,17H,2-3,6-7,10H2,1H3,(H,24,27)(H,28,29)/t11-,15+,17+/m1/s1.
What are the key properties of (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 156757588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).