[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate

C15H21ClN2O3 — CID 61321456

IUPAC[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
SMILESCCC(C)(C)NC(=O)C(C)OC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-5-15(3,4)18-13(19)9(2)21-14(20)11-8-10(17)6-7-12(11)16/h6-9H,5,17H2,1-4H3,(H,18,19)
InChIKeyZMGZIFHBWCOGAL-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.77
Rot. Bonds5

About [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate

[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate (PubChem CID 61321456) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
PubChem CID61321456
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
SMILESCCC(C)(C)NC(=O)C(C)OC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-5-15(3,4)18-13(19)9(2)21-14(20)11-8-10(17)6-7-12(11)16/h6-9H,5,17H2,1-4H3,(H,18,19)
InChIKeyZMGZIFHBWCOGAL-UHFFFAOYSA-N
XLogP2.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate with MolForge

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Related Compounds

[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 60720823
2-(5-amino-2-chlorophenyl)sulfonyl-N-(2-methylbutan-2-yl)propanamide
CID 81201862
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
2-(2-amino-4,5-dichlorophenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 107497904
4-amino-2-chloro-N-(2-methylbutan-2-yl)benzamide
CID 16771675
methyl 5-amino-2-chlorobenzoate
CID 5200412
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7406844
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] acetate
CID 137320952
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
5-amino-2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 43498518
5-amino-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 61091450

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
The IUPAC name of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate (CID 61321456) is [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate.
What is the SMILES notation for [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
The canonical SMILES for [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate is CCC(C)(C)NC(=O)C(C)OC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
The InChIKey is ZMGZIFHBWCOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-5-15(3,4)18-13(19)9(2)21-14(20)11-8-10(17)6-7-12(11)16/h6-9H,5,17H2,1-4H3,(H,18,19).
What are the key properties of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate has a molecular weight of 312.80 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate is sourced from PubChem (CID 61321456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).