[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate

C15H21ClN2O3 — CID 78997020

IUPAC[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
SMILESCCCC(C)NC(=O)C(C)OC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-5-9(2)18-14(19)10(3)21-15(20)11-6-7-13(17)12(16)8-11/h6-10H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyWVASHQNTNZKQQK-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.77
Rot. Bonds6

About [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate

[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate (PubChem CID 78997020) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
PubChem CID78997020
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
SMILESCCCC(C)NC(=O)C(C)OC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-5-9(2)18-14(19)10(3)21-15(20)11-6-7-13(17)12(16)8-11/h6-10H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyWVASHQNTNZKQQK-UHFFFAOYSA-N
XLogP2.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.77
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

[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate
CID 61322426
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate
CID 115577455
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764915
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-(2-aminophenyl)acetate
CID 61320700
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate
CID 61322897

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate?
The IUPAC name of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate (CID 78997020) is [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate.
What is the SMILES notation for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate?
The canonical SMILES for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate is CCCC(C)NC(=O)C(C)OC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate?
The InChIKey is WVASHQNTNZKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-5-9(2)18-14(19)10(3)21-15(20)11-6-7-13(17)12(16)8-11/h6-10H,4-5,17H2,1-3H3,(H,18,19).
What are the key properties of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate?
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate has a molecular weight of 312.80 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate is sourced from PubChem (CID 78997020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).