[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

C17H21BrClNO3 — CID 7762575

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H21BrClNO3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-9-13(18)7-8-15(14)19/h7-9,11-12H,2-6,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyPGSJSSYDJVWNFP-NSHDSACASA-N
MW402.72 g/mol
LogP4.34
Rot. Bonds5

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (PubChem CID 7762575) has the molecular formula C17H21BrClNO3 and a molecular weight of 402.72 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
PubChem CID7762575
Molecular FormulaC17H21BrClNO3
Molecular Weight402.72 g/mol
Exact Mass401.04
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H21BrClNO3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-9-13(18)7-8-15(14)19/h7-9,11-12H,2-6,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyPGSJSSYDJVWNFP-NSHDSACASA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate with MolForge

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Related Compounds

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975082
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508986
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864798
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771533
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808462
(2R)-2-(4-bromo-2-formylphenoxy)-N-(cyclohexylmethyl)propanamide
CID 7820098
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387980
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524618
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (CID 7762575) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is C[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)NCC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The InChIKey is PGSJSSYDJVWNFP-NSHDSACASA-N. The full InChI is InChI=1S/C17H21BrClNO3/c1-11(16(21)20-10-12-5-3-2-4-6-12)23-17(22)14-9-13(18)7-8-15(14)19/h7-9,11-12H,2-6,10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate has a molecular weight of 402.72 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 7762575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).