tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

C11H18N2O3 — CID 51358357

IUPACtert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1
InChIKeyVLAGXRRGXCNITB-FXQIFTODSA-N
MW226.28 g/mol
LogP0.87
Rot. Bonds1

About tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 51358357) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID51358357
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1
InChIKeyVLAGXRRGXCNITB-FXQIFTODSA-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

8-Boc-3,8-diazabicyclo(3.2.1)octan-2-one
CID 16638505
tert-butyl (1S,5R)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 124415986
tert-butyl 4-((2S)-pyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 50986445
Tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71757097
tert-Butyl 2-carbamoylpiperidine-1-carboxylate
CID 2756820
Tert-butyl 2,2-dimethyl-3-[(6-oxopiperidine-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 132362439
(1R,3S,5R)-3-(2-Fluoro-3-methyl-but-2-enylcarbamoyl)-2-aza-bicyclo[3.1.0]hexane-2-carboxylic acid tert-butyl ester
CID 90019875
tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019933
tert-butyl (5S)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90020465
(1R,3S,5R)-3-((1R,3S)-3-Trifluoromethyl-cyclohexylcarbamoyl)-2-aza-bicyclo[3.1.0]hexane-2-carboxylic acid tert-butyl ester
CID 90020466
tert-butyl (1R,3S,5R)-3-[[(3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 118093255
tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122490106

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 51358357) is tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21.
What is the InChIKey of tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is VLAGXRRGXCNITB-FXQIFTODSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(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,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]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,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 51358357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).