cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate

C17H24O4 — CID 125472358

IUPACcis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C17H24O4/c1-4-21-17(18)16-7-5-6-13(16)8-12-9-14(19-2)11-15(10-12)20-3/h9-11,13,16H,4-8H2,1-3H3/t13-,16+/m0/s1
InChIKeyUQVGHEOFIABMEE-XJKSGUPXSA-N
MW292.38 g/mol
LogP3.23
Rot. Bonds6

About cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate

cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate (PubChem CID 125472358) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate
PubChem CID125472358
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namecis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C17H24O4/c1-4-21-17(18)16-7-5-6-13(16)8-12-9-14(19-2)11-15(10-12)20-3/h9-11,13,16H,4-8H2,1-3H3/t13-,16+/m0/s1
InChIKeyUQVGHEOFIABMEE-XJKSGUPXSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 125472183
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
4-[[[2-[(3,5-dimethoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 118562102
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
ethyl 2-[2-(3,5-dimethoxyphenyl)cyclohexyl]acetate
CID 71323182
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-aminocyclopentane-1-carboxylate;hydrochloride
CID 22258377
ethyl (1R,2R,3S)-3-fluoro-2-(4-methoxyphenyl)cyclohexane-1-carboxylate
CID 102242214
5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate
CID 159366219
ethyl 5-(3,5-dimethoxyphenyl)pentanoate
CID 66889380
4-[[[2-[(3-hydroxy-5-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]methyl]benzoic acid
CID 144974031

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate (CID 125472358) is cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H]1Cc1cc(OC)cc(OC)c1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate?
The InChIKey is UQVGHEOFIABMEE-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-21-17(18)16-7-5-6-13(16)8-12-9-14(19-2)11-15(10-12)20-3/h9-11,13,16H,4-8H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate?
cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 125472358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).