ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate

C26H33NO2 — CID 95560277

IUPACethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate
SMILESCCOC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C2CCCCC2)C1
InChIInChI=1S/C26H33NO2/c1-2-29-25(28)26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-18-19-27(20-23)24-16-10-5-11-17-24/h3-4,6-9,12-15,23-24H,2,5,10-11,16-20H2,1H3/t23-/m1/s1
InChIKeyWQYRLUGDFUKNQQ-HSZRJFAPSA-N
MW391.56 g/mol
LogP5.19
Rot. Bonds6

About ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate

ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate (PubChem CID 95560277) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate
PubChem CID95560277
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Nameethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate
SMILESCCOC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C2CCCCC2)C1
InChIInChI=1S/C26H33NO2/c1-2-29-25(28)26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-18-19-27(20-23)24-16-10-5-11-17-24/h3-4,6-9,12-15,23-24H,2,5,10-11,16-20H2,1H3/t23-/m1/s1
InChIKeyWQYRLUGDFUKNQQ-HSZRJFAPSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate with MolForge

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Related Compounds

(1-cyclohexylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396685
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate
CID 56927078
benzyl 4-(2-amino-1-ethoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate
CID 57325282
ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
CID 174492804
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
N-benzyl-1-cyclohexyl-N-methylpiperidin-4-amine;oxalic acid
CID 17369346
(3R,4S)-1-cyclohexyl-3-phenylmethoxypiperidin-4-ol
CID 56648989
ethyl 2-(cyclopentylamino)-2-phenylpropanoate
CID 54893875
ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
CID 22718294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate?
The IUPAC name of ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate (CID 95560277) is ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate.
What is the SMILES notation for ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate?
The canonical SMILES for ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate is CCOC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C2CCCCC2)C1.
What is the InChIKey of ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate?
The InChIKey is WQYRLUGDFUKNQQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33NO2/c1-2-29-25(28)26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-18-19-27(20-23)24-16-10-5-11-17-24/h3-4,6-9,12-15,23-24H,2,5,10-11,16-20H2,1H3/t23-/m1/s1.
What are the key properties of ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate?
ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate has a molecular weight of 391.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate is sourced from PubChem (CID 95560277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).