[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate

C19H27NO4 — CID 11925391

IUPAC[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)ccc1C
InChIInChI=1S/C19H27NO4/c1-12-7-5-6-8-16(12)20-18(21)14(3)24-19(22)15-10-9-13(2)17(11-15)23-4/h9-12,14,16H,5-8H2,1-4H3,(H,20,21)/t12-,14+,16-/m0/s1
InChIKeyIZXANIWWRPYABQ-BJJXKVORSA-N
MW333.43 g/mol
LogP3.24
Rot. Bonds5

About [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate (PubChem CID 11925391) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
PubChem CID11925391
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)ccc1C
InChIInChI=1S/C19H27NO4/c1-12-7-5-6-8-16(12)20-18(21)14(3)24-19(22)15-10-9-13(2)17(11-15)23-4/h9-12,14,16H,5-8H2,1-4H3,(H,20,21)/t12-,14+,16-/m0/s1
InChIKeyIZXANIWWRPYABQ-BJJXKVORSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
3-methoxy-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9084365
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973481
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
The IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate (CID 11925391) is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
The canonical SMILES for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate is COc1cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)ccc1C.
What is the InChIKey of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
The InChIKey is IZXANIWWRPYABQ-BJJXKVORSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12-7-5-6-8-16(12)20-18(21)14(3)24-19(22)15-10-9-13(2)17(11-15)23-4/h9-12,14,16H,5-8H2,1-4H3,(H,20,21)/t12-,14+,16-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate has a molecular weight of 333.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 11925391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).