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

C20H23F2N3O5 — CID 150577491

IUPAC(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid
SMILESC[C@H]([C@@H](C)O)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C20H23F2N3O5/c1-10(11(2)26)25-6-5-16(14(9-25)20(28)29)23-19(27)17-8-18(30-24-17)13-4-3-12(21)7-15(13)22/h3-4,7-8,10-11,14,16,26H,5-6,9H2,1-2H3,(H,23,27)(H,28,29)/t10-,11-,14+,16+/m1/s1
InChIKeyINCUXUJJIDBTKF-XYJYNPGVSA-N
MW423.42 g/mol
LogP1.89
Rot. Bonds6

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

(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid (PubChem CID 150577491) has the molecular formula C20H23F2N3O5 and a molecular weight of 423.42 g/mol. Its IUPAC name is (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid
PubChem CID150577491
Molecular FormulaC20H23F2N3O5
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Name(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid
SMILESC[C@H]([C@@H](C)O)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C20H23F2N3O5/c1-10(11(2)26)25-6-5-16(14(9-25)20(28)29)23-19(27)17-8-18(30-24-17)13-4-3-12(21)7-15(13)22/h3-4,7-8,10-11,14,16,26H,5-6,9H2,1-2H3,(H,23,27)(H,28,29)/t10-,11-,14+,16+/m1/s1
InChIKeyINCUXUJJIDBTKF-XYJYNPGVSA-N
XLogP1.89
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 156757588
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
N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
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
(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211299

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (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) is (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid is C[C@H]([C@@H](C)O)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid?
The InChIKey is INCUXUJJIDBTKF-XYJYNPGVSA-N. The full InChI is InChI=1S/C20H23F2N3O5/c1-10(11(2)26)25-6-5-16(14(9-25)20(28)29)23-19(27)17-8-18(30-24-17)13-4-3-12(21)7-15(13)22/h3-4,7-8,10-11,14,16,26H,5-6,9H2,1-2H3,(H,23,27)(H,28,29)/t10-,11-,14+,16+/m1/s1.
What are the key properties of (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid?
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 150577491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).