[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C21H29NO6 — CID 8526127

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H29NO6/c1-13-7-5-6-8-17(13)22-21(25)15(3)28-20(24)12-27-18-10-9-16(14(2)23)11-19(18)26-4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,22,25)/t13-,15+,17+/m0/s1
InChIKeyCDCARELOPWAQHB-YSVLISHTSA-N
MW391.46 g/mol
LogP2.90
Rot. Bonds8

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 8526127) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID8526127
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H29NO6/c1-13-7-5-6-8-17(13)22-21(25)15(3)28-20(24)12-27-18-10-9-16(14(2)23)11-19(18)26-4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,22,25)/t13-,15+,17+/m0/s1
InChIKeyCDCARELOPWAQHB-YSVLISHTSA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate with MolForge

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Related Compounds

(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929269
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525769
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 11926184
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(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] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609272
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 42902375
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907861
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013759

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 8526127) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is CDCARELOPWAQHB-YSVLISHTSA-N. The full InChI is InChI=1S/C21H29NO6/c1-13-7-5-6-8-17(13)22-21(25)15(3)28-20(24)12-27-18-10-9-16(14(2)23)11-19(18)26-4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,22,25)/t13-,15+,17+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 391.46 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 8526127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).