(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid

C18H15FN2O5 — CID 125147633

IUPAC(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O5/c19-12-4-1-10(2-5-12)14(8-17(23)24)21-18(25)11-3-6-13-15(7-11)26-9-16(22)20-13/h1-7,14H,8-9H2,(H,20,22)(H,21,25)(H,23,24)/t14-/m1/s1
InChIKeyCCKZPNRISSZAIQ-CQSZACIVSA-N
MW358.33 g/mol
LogP2.10
Rot. Bonds5

About (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid

(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid (PubChem CID 125147633) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
PubChem CID125147633
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Name(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O5/c19-12-4-1-10(2-5-12)14(8-17(23)24)21-18(25)11-3-6-13-15(7-11)26-9-16(22)20-13/h1-7,14H,8-9H2,(H,20,22)(H,21,25)(H,23,24)/t14-/m1/s1
InChIKeyCCKZPNRISSZAIQ-CQSZACIVSA-N
XLogP2.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39968289
propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 55440083
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-[(4-chlorophenyl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55372147
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 97077817

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
The IUPAC name of (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid (CID 125147633) is (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid is O=C(O)C[C@@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
The InChIKey is CCKZPNRISSZAIQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15FN2O5/c19-12-4-1-10(2-5-12)14(8-17(23)24)21-18(25)11-3-6-13-15(7-11)26-9-16(22)20-13/h1-7,14H,8-9H2,(H,20,22)(H,21,25)(H,23,24)/t14-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid has a molecular weight of 358.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid is sourced from PubChem (CID 125147633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).