trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate

C11H18O2 — CID 102361775

IUPACtrans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@]1(C)C(=O)OCC
InChIInChI=1S/C11H18O2/c1-5-13-10(12)11(4)7-6-9(11)8(2)3/h9H,2,5-7H2,1,3-4H3/t9-,11+/m1/s1
InChIKeyNVSASZWVBBKZIH-KOLCDFICSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds3

About trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate

trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate (PubChem CID 102361775) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
PubChem CID102361775
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@]1(C)C(=O)OCC
InChIInChI=1S/C11H18O2/c1-5-13-10(12)11(4)7-6-9(11)8(2)3/h9H,2,5-7H2,1,3-4H3/t9-,11+/m1/s1
InChIKeyNVSASZWVBBKZIH-KOLCDFICSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 10632182
cis-ethyl (1R,2R)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 102361777
ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate
CID 135024211
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
ethyl 2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130627068
ethyl 8-hydroxy-7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14525142
trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
CID 14958532
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 2-ethenyl-2-methylcyclobutane-1-carboxylate
CID 21494881
ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate
CID 175004346
ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
CID 122224173

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate (CID 102361775) is trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate is C=C(C)[C@H]1CC[C@]1(C)C(=O)OCC.
What is the InChIKey of trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate?
The InChIKey is NVSASZWVBBKZIH-KOLCDFICSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-13-10(12)11(4)7-6-9(11)8(2)3/h9H,2,5-7H2,1,3-4H3/t9-,11+/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate?
trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 102361775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).