[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

C20H29NO3 — CID 8527180

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1C
InChIInChI=1S/C20H29NO3/c1-13-9-10-17(11-15(13)3)12-19(22)24-16(4)20(23)21-18-8-6-5-7-14(18)2/h9-11,14,16,18H,5-8,12H2,1-4H3,(H,21,23)/t14-,16-,18-/m1/s1
InChIKeyKXPKAIRPWKFLBZ-QGPMSJSTSA-N
MW331.46 g/mol
LogP3.47
Rot. Bonds5

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

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 8527180) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
PubChem CID8527180
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1C
InChIInChI=1S/C20H29NO3/c1-13-9-10-17(11-15(13)3)12-19(22)24-16(4)20(23)21-18-8-6-5-7-14(18)2/h9-11,14,16,18H,5-8,12H2,1-4H3,(H,21,23)/t14-,16-,18-/m1/s1
InChIKeyKXPKAIRPWKFLBZ-QGPMSJSTSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 124772162
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613214
2-(3,4-dimethylphenyl)-N-(2-methylcyclohexyl)acetamide
CID 18157580
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013759
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55386268
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738252
[(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-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 129419153
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (CID 8527180) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1C.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is KXPKAIRPWKFLBZ-QGPMSJSTSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-9-10-17(11-15(13)3)12-19(22)24-16(4)20(23)21-18-8-6-5-7-14(18)2/h9-11,14,16,18H,5-8,12H2,1-4H3,(H,21,23)/t14-,16-,18-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 331.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8527180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).