trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate

C10H18O3 — CID 125113083

IUPACtrans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](OCC)C1
InChIInChI=1S/C10H18O3/c1-3-12-9-6-5-8(7-9)10(11)13-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXIJHEQLOKRESAA-IUCAKERBSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds4

About trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate

trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate (PubChem CID 125113083) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
PubChem CID125113083
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nametrans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](OCC)C1
InChIInChI=1S/C10H18O3/c1-3-12-9-6-5-8(7-9)10(11)13-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXIJHEQLOKRESAA-IUCAKERBSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 172915911

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate (CID 125113083) is trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](OCC)C1.
What is the InChIKey of trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate?
The InChIKey is XIJHEQLOKRESAA-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-12-9-6-5-8(7-9)10(11)13-4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate?
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate is sourced from PubChem (CID 125113083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).