tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate

C13H20O4 — CID 174886168

IUPACtert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate
SMILESCCC(=O)OC1CC=C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-5-11(14)16-10-8-6-7-9(10)12(15)17-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10?/m0/s1
InChIKeyLAWSXNRWFJPXPS-RGURZIINSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate

tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate (PubChem CID 174886168) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate
PubChem CID174886168
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nametert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate
SMILESCCC(=O)OC1CC=C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-5-11(14)16-10-8-6-7-9(10)12(15)17-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10?/m0/s1
InChIKeyLAWSXNRWFJPXPS-RGURZIINSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-[2-(dimethylamino)-2-oxoethyl]cyclopent-3-en-1-yl] propanoate
CID 102505512
cyclohexa-2,4-dien-1-yl propanoate
CID 19827271
[(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 163738304
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl cyclopropanecarboxylate
CID 157212632
[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate
CID 175420870
ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
CID 126530948
(2-methylcyclohexyl) propanoate
CID 546179
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
CID 102096680
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
CID 175294543
(2,4-dimethylcyclohexyl) propanoate
CID 129231866

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate (CID 174886168) is tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate is CCC(=O)OC1CC=C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate?
The InChIKey is LAWSXNRWFJPXPS-RGURZIINSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-11(14)16-10-8-6-7-9(10)12(15)17-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate?
tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 174886168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).