[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate

C21H29NO5 — CID 25402370

IUPAC[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H29NO5/c1-13(2)18-10-5-14(3)11-19(18)27-20(24)12-26-21(25)16-6-8-17(9-7-16)22-15(4)23/h6-9,13-14,18-19H,5,10-12H2,1-4H3,(H,22,23)/t14-,18+,19-/m0/s1
InChIKeyZOEXEABLPHSTAP-KYNGSXCRSA-N
MW375.47 g/mol
LogP3.81
Rot. Bonds6

About [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 25402370) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
PubChem CID25402370
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H29NO5/c1-13(2)18-10-5-14(3)11-19(18)27-20(24)12-26-21(25)16-6-8-17(9-7-16)22-15(4)23/h6-9,13-14,18-19H,5,10-12H2,1-4H3,(H,22,23)/t14-,18+,19-/m0/s1
InChIKeyZOEXEABLPHSTAP-KYNGSXCRSA-N
XLogP3.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate with MolForge

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Related Compounds

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 51672581
2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate
CID 124580039
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 41070686
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate (CID 25402370) is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1.
What is the InChIKey of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is ZOEXEABLPHSTAP-KYNGSXCRSA-N. The full InChI is InChI=1S/C21H29NO5/c1-13(2)18-10-5-14(3)11-19(18)27-20(24)12-26-21(25)16-6-8-17(9-7-16)22-15(4)23/h6-9,13-14,18-19H,5,10-12H2,1-4H3,(H,22,23)/t14-,18+,19-/m0/s1.
What are the key properties of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate?
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 375.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 25402370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).