2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid

C10H10FN3O6 — CID 107335451

IUPAC2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(F)cc([N+](=O)[O-])c1)NC(CO)C(=O)O
InChIInChI=1S/C10H10FN3O6/c11-5-1-6(3-7(2-5)14(19)20)12-10(18)13-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,12,13,18)
InChIKeyRQQDZUCVGJPAPQ-UHFFFAOYSA-N
MW287.20 g/mol
LogP0.30
Rot. Bonds5

About 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid

2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 107335451) has the molecular formula C10H10FN3O6 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID107335451
Molecular FormulaC10H10FN3O6
Molecular Weight287.20 g/mol
Exact Mass287.06
IUPAC Name2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(F)cc([N+](=O)[O-])c1)NC(CO)C(=O)O
InChIInChI=1S/C10H10FN3O6/c11-5-1-6(3-7(2-5)14(19)20)12-10(18)13-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,12,13,18)
InChIKeyRQQDZUCVGJPAPQ-UHFFFAOYSA-N
XLogP0.30
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829546
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
CID 62004729
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 103296976

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 107335451) is 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid is O=C(Nc1cc(F)cc([N+](=O)[O-])c1)NC(CO)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is RQQDZUCVGJPAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O6/c11-5-1-6(3-7(2-5)14(19)20)12-10(18)13-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,12,13,18).
What are the key properties of 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid?
2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 287.20 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107335451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).