tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate

C17H26O3 — CID 59033327

IUPACtert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate
SMILESCC(=O)[C@H](CC1CC1)C1(C(=O)OC(C)(C)C)CC=CC1
InChIInChI=1S/C17H26O3/c1-12(18)14(11-13-7-8-13)17(9-5-6-10-17)15(19)20-16(2,3)4/h5-6,13-14H,7-11H2,1-4H3/t14-/m0/s1
InChIKeyPXFDEHVBWLMKET-AWEZNQCLSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate

tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate (PubChem CID 59033327) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate
PubChem CID59033327
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nametert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate
SMILESCC(=O)[C@H](CC1CC1)C1(C(=O)OC(C)(C)C)CC=CC1
InChIInChI=1S/C17H26O3/c1-12(18)14(11-13-7-8-13)17(9-5-6-10-17)15(19)20-16(2,3)4/h5-6,13-14H,7-11H2,1-4H3/t14-/m0/s1
InChIKeyPXFDEHVBWLMKET-AWEZNQCLSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 14189887
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate
CID 69243256
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[(2R)-3-cyclopropyl-2-hydroxypropyl]carbamate
CID 167726889
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
CID 126559741
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate
CID 148881706
tert-butyl 2-(1-cyclopropylbutan-2-ylamino)acetate
CID 63996725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate (CID 59033327) is tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate is CC(=O)[C@H](CC1CC1)C1(C(=O)OC(C)(C)C)CC=CC1.
What is the InChIKey of tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate?
The InChIKey is PXFDEHVBWLMKET-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(18)14(11-13-7-8-13)17(9-5-6-10-17)15(19)20-16(2,3)4/h5-6,13-14H,7-11H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate?
tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 59033327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).