cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate

C23H34O2 — CID 174253308

IUPACcis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(CCCc2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C23H34O2/c1-2-25-23(24)22-17-19(13-9-12-18-10-5-3-6-11-18)16-21(22)20-14-7-4-8-15-20/h3,5-6,10-11,19-22H,2,4,7-9,12-17H2,1H3/t19?,21-,22+/m0/s1
InChIKeyIEKCJJSCBMEFRX-YPURBLFUSA-N
MW342.52 g/mol
LogP5.80
Rot. Bonds7

About cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate

cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate (PubChem CID 174253308) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate
PubChem CID174253308
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Namecis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(CCCc2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C23H34O2/c1-2-25-23(24)22-17-19(13-9-12-18-10-5-3-6-11-18)16-21(22)20-14-7-4-8-15-20/h3,5-6,10-11,19-22H,2,4,7-9,12-17H2,1H3/t19?,21-,22+/m0/s1
InChIKeyIEKCJJSCBMEFRX-YPURBLFUSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-ethyl (1R,2R)-2-phenyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate
CID 170620520
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
CID 102105174
benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 58143112
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate (CID 174253308) is cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate is CCOC(=O)[C@@H]1CC(CCCc2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate?
The InChIKey is IEKCJJSCBMEFRX-YPURBLFUSA-N. The full InChI is InChI=1S/C23H34O2/c1-2-25-23(24)22-17-19(13-9-12-18-10-5-3-6-11-18)16-21(22)20-14-7-4-8-15-20/h3,5-6,10-11,19-22H,2,4,7-9,12-17H2,1H3/t19?,21-,22+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate?
cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate has a molecular weight of 342.52 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-cyclohexyl-4-(3-phenylpropyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 174253308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).