ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate

C15H18O2 — CID 125469612

IUPACethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC[C@@]12c1ccccc1
InChIInChI=1S/C15H18O2/c1-2-17-14(16)13-12-9-6-10-15(12,13)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13-,15-/m0/s1
InChIKeyWPNHDPFWGIGQLR-YDHLFZDLSA-N
MW230.31 g/mol
LogP2.92
Rot. Bonds3

About ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 125469612) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
PubChem CID125469612
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Nameethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC[C@@]12c1ccccc1
InChIInChI=1S/C15H18O2/c1-2-17-14(16)13-12-9-6-10-15(12,13)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13-,15-/m0/s1
InChIKeyWPNHDPFWGIGQLR-YDHLFZDLSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid
CID 129353718
trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate
CID 102389050
ethyl 2-(3-aminopropyl)-2-phenylcyclopentane-1-carboxylate
CID 21330521
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate
CID 101386328
ethyl 2-methyl-2-phenyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 12859642
ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
CID 178172467
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate (CID 125469612) is ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CCC[C@@]12c1ccccc1.
What is the InChIKey of ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is WPNHDPFWGIGQLR-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H18O2/c1-2-17-14(16)13-12-9-6-10-15(12,13)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13-,15-/m0/s1.
What are the key properties of ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 125469612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).