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

C23H21F2N3O4 — CID 134211299

IUPAC(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(NC1[C@@H](C(=O)O)CCCN1Cc1ccccc1)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H21F2N3O4/c24-15-8-9-16(18(25)11-15)20-12-19(27-32-20)22(29)26-21-17(23(30)31)7-4-10-28(21)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,17,21H,4,7,10,13H2,(H,26,29)(H,30,31)/t17-,21?/m0/s1
InChIKeyNDQVSIHTPAGNGT-PBVYKCSPSA-N
MW441.43 g/mol
LogP3.67
Rot. Bonds6

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

(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 134211299) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID134211299
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(NC1[C@@H](C(=O)O)CCCN1Cc1ccccc1)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H21F2N3O4/c24-15-8-9-16(18(25)11-15)20-12-19(27-32-20)22(29)26-21-17(23(30)31)7-4-10-28(21)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,17,21H,4,7,10,13H2,(H,26,29)(H,30,31)/t17-,21?/m0/s1
InChIKeyNDQVSIHTPAGNGT-PBVYKCSPSA-N
XLogP3.67
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (CID 134211299) is (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is O=C(NC1[C@@H](C(=O)O)CCCN1Cc1ccccc1)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is NDQVSIHTPAGNGT-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c24-15-8-9-16(18(25)11-15)20-12-19(27-32-20)22(29)26-21-17(23(30)31)7-4-10-28(21)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,17,21H,4,7,10,13H2,(H,26,29)(H,30,31)/t17-,21?/m0/s1.
What are the key properties of (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 441.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 134211299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).