ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate

C9H14O3 — CID 12003105

IUPACethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC2C[C@]2(O)C1
InChIInChI=1S/C9H14O3/c1-2-12-8(10)6-3-7-5-9(7,11)4-6/h6-7,11H,2-5H2,1H3/t6-,7?,9+/m0/s1
InChIKeyIPTQSZYSCCMNHB-JFOAVASISA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds2

About ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate

ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 12003105) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate
PubChem CID12003105
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC2C[C@]2(O)C1
InChIInChI=1S/C9H14O3/c1-2-12-8(10)6-3-7-5-9(7,11)4-6/h6-7,11H,2-5H2,1H3/t6-,7?,9+/m0/s1
InChIKeyIPTQSZYSCCMNHB-JFOAVASISA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
1-(1-hydroxy-3-bicyclo[3.1.0]hexanyl)-2-methylpropan-1-one
CID 176811017
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
diethyl 2-methylpyrrolidine-2,4-dicarboxylate
CID 141036690

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate (CID 12003105) is ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)[C@H]1CC2C[C@]2(O)C1.
What is the InChIKey of ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IPTQSZYSCCMNHB-JFOAVASISA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-8(10)6-3-7-5-9(7,11)4-6/h6-7,11H,2-5H2,1H3/t6-,7?,9+/m0/s1.
What are the key properties of ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate?
ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 12003105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).