cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate

C17H23O2- — CID 7054124

IUPACcis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](CCc2ccccc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C17H24O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)/p-1/t14-,17+/m0/s1
InChIKeyAKUSVKCJCIBVQM-WMLDXEAASA-M
MW259.37 g/mol
LogP2.81
Rot. Bonds4

About cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate

cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate (PubChem CID 7054124) has the molecular formula C17H23O2- and a molecular weight of 259.37 g/mol. Its IUPAC name is cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
PubChem CID7054124
Molecular FormulaC17H23O2-
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC Namecis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](CCc2ccccc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C17H24O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)/p-1/t14-,17+/m0/s1
InChIKeyAKUSVKCJCIBVQM-WMLDXEAASA-M
XLogP2.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 2750766
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7053976
trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7054138
cis-(1S,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7054142
2-phenyl-1-[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]ethanone
CID 7054018
methyl 1-amino-2-(2-phenylethyl)cyclohexane-1-carboxylate
CID 67920649
cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 125114166
trans-(1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 7054090
(1S,2S,3R)-5-amino-2-methyl-2-nitroso-3-(2-phenylethyl)cyclohexan-1-ol
CID 89301410
(5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine
CID 59879437
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate?
The IUPAC name of cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate (CID 7054124) is cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate is CC1(C)[C@@H](CCc2ccccc2)CC[C@]1(C)C(=O)[O-].
What is the InChIKey of cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate?
The InChIKey is AKUSVKCJCIBVQM-WMLDXEAASA-M. The full InChI is InChI=1S/C17H24O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)/p-1/t14-,17+/m0/s1.
What are the key properties of cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate?
cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 7054124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).