[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

C18H24BrNO4 — CID 8876115

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1Br
InChIInChI=1S/C18H24BrNO4/c1-11-6-4-5-7-15(11)20-17(21)12(2)24-18(22)13-8-9-16(23-3)14(19)10-13/h8-12,15H,4-7H2,1-3H3,(H,20,21)/t11-,12-,15-/m1/s1
InChIKeyWNOIPWGPRLYWBD-LALPHHSUSA-N
MW398.30 g/mol
LogP3.70
Rot. Bonds5

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (PubChem CID 8876115) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
PubChem CID8876115
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1Br
InChIInChI=1S/C18H24BrNO4/c1-11-6-4-5-7-15(11)20-17(21)12(2)24-18(22)13-8-9-16(23-3)14(19)10-13/h8-12,15H,4-7H2,1-3H3,(H,20,21)/t11-,12-,15-/m1/s1
InChIKeyWNOIPWGPRLYWBD-LALPHHSUSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973481
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (CID 8876115) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1Br.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The InChIKey is WNOIPWGPRLYWBD-LALPHHSUSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-11-6-4-5-7-15(11)20-17(21)12(2)24-18(22)13-8-9-16(23-3)14(19)10-13/h8-12,15H,4-7H2,1-3H3,(H,20,21)/t11-,12-,15-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate has a molecular weight of 398.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 8876115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).