tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate

C13H21NO3 — CID 101487150

IUPACtert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C=CC(=O)CCC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14(4)10-6-5-7-11(15)9-8-10/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyKSTJXPVEAOIWAW-JTQLQIEISA-N
MW239.31 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate

tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate (PubChem CID 101487150) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate
PubChem CID101487150
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C=CC(=O)CCC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14(4)10-6-5-7-11(15)9-8-10/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyKSTJXPVEAOIWAW-JTQLQIEISA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate (CID 101487150) is tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@@H]1C=CC(=O)CCC1.
What is the InChIKey of tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate?
The InChIKey is KSTJXPVEAOIWAW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14(4)10-6-5-7-11(15)9-8-10/h8-10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate?
tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1S)-4-oxocyclohept-2-en-1-yl]carbamate is sourced from PubChem (CID 101487150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).