[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C18H24BrNO4 — CID 7500357

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C18H24BrNO4/c1-11-5-4-6-16(12(11)2)20-17(21)10-24-18(22)14-9-13(23-3)7-8-15(14)19/h7-9,11-12,16H,4-6,10H2,1-3H3,(H,20,21)/t11-,12+,16-/m1/s1
InChIKeyLIXANBKZPJVVNR-BFQNTYOBSA-N
MW398.30 g/mol
LogP3.56
Rot. Bonds5

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 7500357) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID7500357
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C18H24BrNO4/c1-11-5-4-6-16(12(11)2)20-17(21)10-24-18(22)14-9-13(23-3)7-8-15(14)19/h7-9,11-12,16H,4-6,10H2,1-3H3,(H,20,21)/t11-,12+,16-/m1/s1
InChIKeyLIXANBKZPJVVNR-BFQNTYOBSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 11904651
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46795122
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 11925863
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23848283
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 11926244
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 29182445
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 11925386

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 7500357) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is LIXANBKZPJVVNR-BFQNTYOBSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-11-5-4-6-16(12(11)2)20-17(21)10-24-18(22)14-9-13(23-3)7-8-15(14)19/h7-9,11-12,16H,4-6,10H2,1-3H3,(H,20,21)/t11-,12+,16-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 398.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 7500357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).