4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid

C12H14FN3O5 — CID 107335402

IUPAC4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN3O5/c1-15(4-2-3-11(17)18)12(19)14-9-5-8(13)6-10(7-9)16(20)21/h5-7H,2-4H2,1H3,(H,14,19)(H,17,18)
InChIKeyDOSAZCGXMMUJQB-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.06
Rot. Bonds6

About 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid

4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 107335402) has the molecular formula C12H14FN3O5 and a molecular weight of 299.26 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
PubChem CID107335402
Molecular FormulaC12H14FN3O5
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN3O5/c1-15(4-2-3-11(17)18)12(19)14-9-5-8(13)6-10(7-9)16(20)21/h5-7H,2-4H2,1H3,(H,14,19)(H,17,18)
InChIKeyDOSAZCGXMMUJQB-UHFFFAOYSA-N
XLogP2.06
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
CID 83087788
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
CID 112648189
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid (CID 107335402) is 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is DOSAZCGXMMUJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5/c1-15(4-2-3-11(17)18)12(19)14-9-5-8(13)6-10(7-9)16(20)21/h5-7H,2-4H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid?
4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 299.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 107335402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).