tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate

C11H18N2O3 — CID 130252816

IUPACtert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)C2CC[C@@H]21
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-5-4-6(7)8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6?,7-,8-/m0/s1
InChIKeyQKCKIXCHMZFTJM-ALKRTJFJSA-N
MW226.28 g/mol
LogP0.87
Rot. Bonds1

About tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate

tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate (PubChem CID 130252816) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
PubChem CID130252816
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)C2CC[C@@H]21
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-5-4-6(7)8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6?,7-,8-/m0/s1
InChIKeyQKCKIXCHMZFTJM-ALKRTJFJSA-N
XLogP0.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 156569489
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 155275928
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
CID 90415509
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 162472637
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate (CID 130252816) is tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(N)=O)C2CC[C@@H]21.
What is the InChIKey of tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The InChIKey is QKCKIXCHMZFTJM-ALKRTJFJSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-5-4-6(7)8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6?,7-,8-/m0/s1.
What are the key properties of tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate?
tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 130252816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).