tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate

C14H22O4 — CID 59547321

IUPACtert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C1/CC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O4/c1-5-17-12(15)9-10-6-7-11(8-10)13(16)18-14(2,3)4/h9,11H,5-8H2,1-4H3/b10-9-/t11-/m0/s1
InChIKeyQVVJWCHOJXSNAS-JUDLJHIGSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate

tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate (PubChem CID 59547321) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
PubChem CID59547321
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C1/CC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O4/c1-5-17-12(15)9-10-6-7-11(8-10)13(16)18-14(2,3)4/h9,11H,5-8H2,1-4H3/b10-9-/t11-/m0/s1
InChIKeyQVVJWCHOJXSNAS-JUDLJHIGSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3-ethoxycarbonylcyclopentylidene)acetic acid
CID 70300017
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate
CID 121208184
ethyl 2-cyclobutylideneacetate
CID 15724666
tert-butyl (1S)-3-methylidenecyclopentane-1-carboxylate
CID 58332012
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 155892500
ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate
CID 129213016
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024
tert-butyl cyclopropanecarboxylate
CID 157212632
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234
ethyl 4-propylidenecyclohexane-1-carboxylate
CID 123984954

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate (CID 59547321) is tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate is CCOC(=O)/C=C1/CC[C@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate?
The InChIKey is QVVJWCHOJXSNAS-JUDLJHIGSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-12(15)9-10-6-7-11(8-10)13(16)18-14(2,3)4/h9,11H,5-8H2,1-4H3/b10-9-/t11-/m0/s1.
What are the key properties of tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate?
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate is sourced from PubChem (CID 59547321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).