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

C19H21F2N3O5 — CID 134209960

IUPAC(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C19H21F2N3O5/c1-28-7-6-24-5-4-15(13(10-24)19(26)27)22-18(25)16-9-17(29-23-16)12-3-2-11(20)8-14(12)21/h2-3,8-9,13,15H,4-7,10H2,1H3,(H,22,25)(H,26,27)/t13-,15-/m0/s1
InChIKeyVHAVUWOQTYIKOD-ZFWWWQNUSA-N
MW409.39 g/mol
LogP1.77
Rot. Bonds7

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

(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 134209960) has the molecular formula C19H21F2N3O5 and a molecular weight of 409.39 g/mol. Its IUPAC name is (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID134209960
Molecular FormulaC19H21F2N3O5
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Name(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C19H21F2N3O5/c1-28-7-6-24-5-4-15(13(10-24)19(26)27)22-18(25)16-9-17(29-23-16)12-3-2-11(20)8-14(12)21/h2-3,8-9,13,15H,4-7,10H2,1H3,(H,22,25)(H,26,27)/t13-,15-/m0/s1
InChIKeyVHAVUWOQTYIKOD-ZFWWWQNUSA-N
XLogP1.77
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 134209960) is (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid is COCCN1CC[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-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is VHAVUWOQTYIKOD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H21F2N3O5/c1-28-7-6-24-5-4-15(13(10-24)19(26)27)22-18(25)16-9-17(29-23-16)12-3-2-11(20)8-14(12)21/h2-3,8-9,13,15H,4-7,10H2,1H3,(H,22,25)(H,26,27)/t13-,15-/m0/s1.
What are the key properties of (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 409.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 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-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 134209960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).