tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate

C13H21NO3 — CID 154814445

IUPACtert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12CCC(=O)[C@@H]1CC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-13-6-4-9(13)10(15)5-7-13/h9H,4-8H2,1-3H3,(H,14,16)/t9-,13+/m0/s1
InChIKeyISMLMWDQZJCALX-TVQRCGJNSA-N
MW239.31 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate

tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate (PubChem CID 154814445) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate
PubChem CID154814445
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12CCC(=O)[C@@H]1CC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-13-6-4-9(13)10(15)5-7-13/h9H,4-8H2,1-3H3,(H,14,16)/t9-,13+/m0/s1
InChIKeyISMLMWDQZJCALX-TVQRCGJNSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid
CID 159190727
tert-butyl N-[2-hydroxy-2-(2-oxocyclohexyl)propyl]carbamate
CID 10683531
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate
CID 97134367
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
tert-butyl N-[[3-oxo-1-(trifluoromethyl)cyclobutyl]methyl]carbamate
CID 91647554
3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 165470377
tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate
CID 167717991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate (CID 154814445) is tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]12CCC(=O)[C@@H]1CC2.
What is the InChIKey of tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate?
The InChIKey is ISMLMWDQZJCALX-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-13-6-4-9(13)10(15)5-7-13/h9H,4-8H2,1-3H3,(H,14,16)/t9-,13+/m0/s1.
What are the key properties of tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate?
tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate is sourced from PubChem (CID 154814445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).