4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid

C12H14FN3O5 — CID 107335440

IUPAC4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN3O5/c1-7(2-3-11(17)18)14-12(19)15-9-4-8(13)5-10(6-9)16(20)21/h4-7H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyWXSIYIXVIIELLG-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.11
Rot. Bonds6

About 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid

4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid (PubChem CID 107335440) has the molecular formula C12H14FN3O5 and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
PubChem CID107335440
Molecular FormulaC12H14FN3O5
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN3O5/c1-7(2-3-11(17)18)14-12(19)15-9-4-8(13)5-10(6-9)16(20)21/h4-7H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyWXSIYIXVIIELLG-UHFFFAOYSA-N
XLogP2.11
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829546
2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107335451
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
CID 107368743
4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107335402
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
CID 107335024
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid (CID 107335440) is 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid is CC(CCC(=O)O)NC(=O)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid?
The InChIKey is WXSIYIXVIIELLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5/c1-7(2-3-11(17)18)14-12(19)15-9-4-8(13)5-10(6-9)16(20)21/h4-7H,2-3H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid?
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid has a molecular weight of 299.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107335440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).