2-(3-amino-4-chlorobenzoyl)oxypentanoic acid

C12H14ClNO4 — CID 83049782

IUPAC2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
SMILESCCCC(OC(=O)c1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-2-3-10(11(15)16)18-12(17)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,14H2,1H3,(H,15,16)
InChIKeyNGHHWTDJEUMHGD-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.33
Rot. Bonds5

About 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid

2-(3-amino-4-chlorobenzoyl)oxypentanoic acid (PubChem CID 83049782) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
PubChem CID83049782
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
SMILESCCCC(OC(=O)c1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-2-3-10(11(15)16)18-12(17)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,14H2,1H3,(H,15,16)
InChIKeyNGHHWTDJEUMHGD-UHFFFAOYSA-N
XLogP2.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-diaminobenzoyl)oxypentanoic acid
CID 83048881
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
CID 102706169
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid?
The IUPAC name of 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid (CID 83049782) is 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid.
What is the SMILES notation for 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid?
The canonical SMILES for 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid is CCCC(OC(=O)c1ccc(Cl)c(N)c1)C(=O)O.
What is the InChIKey of 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid?
The InChIKey is NGHHWTDJEUMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-3-10(11(15)16)18-12(17)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,14H2,1H3,(H,15,16).
What are the key properties of 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid?
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-chlorobenzoyl)oxypentanoic acid is sourced from PubChem (CID 83049782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).