tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate

C14H23NO3 — CID 170551079

IUPACtert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](CC1=CCC(=O)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10(15-13(17)18-14(2,3)4)9-11-5-7-12(16)8-6-11/h5,10H,6-9H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyLFKFBUGFMKRUBQ-JTQLQIEISA-N
MW253.34 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate (PubChem CID 170551079) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate
PubChem CID170551079
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](CC1=CCC(=O)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10(15-13(17)18-14(2,3)4)9-11-5-7-12(16)8-6-11/h5,10H,6-9H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyLFKFBUGFMKRUBQ-JTQLQIEISA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate (CID 170551079) is tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate is C[C@@H](CC1=CCC(=O)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate?
The InChIKey is LFKFBUGFMKRUBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(15-13(17)18-14(2,3)4)9-11-5-7-12(16)8-6-11/h5,10H,6-9H2,1-4H3,(H,15,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 170551079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).