3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid

C13H13FN2O6 — CID 52953006

IUPAC3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O6/c1-2-5-22-13(19)15-10(7-12(17)18)8-3-4-9(14)11(6-8)16(20)21/h2-4,6,10H,1,5,7H2,(H,15,19)(H,17,18)
InChIKeyHOZJSSCOKRQRCR-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.16
Rot. Bonds7

About 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid

3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 52953006) has the molecular formula C13H13FN2O6 and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID52953006
Molecular FormulaC13H13FN2O6
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O6/c1-2-5-22-13(19)15-10(7-12(17)18)8-3-4-9(14)11(6-8)16(20)21/h2-4,6,10H,1,5,7H2,(H,15,19)(H,17,18)
InChIKeyHOZJSSCOKRQRCR-UHFFFAOYSA-N
XLogP2.16
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 24867814
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
CID 70067988
3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
CID 82349104
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82315313
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
CID 171248710

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid (CID 52953006) is 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NC(CC(=O)O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is HOZJSSCOKRQRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O6/c1-2-5-22-13(19)15-10(7-12(17)18)8-3-4-9(14)11(6-8)16(20)21/h2-4,6,10H,1,5,7H2,(H,15,19)(H,17,18).
What are the key properties of 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid?
3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 312.25 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 52953006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).