tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H28N2O3 — CID 158352188

IUPACtert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)NC(=O)C1C2C(CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C16H28N2O3/c1-9(2)17-13(19)12-11-10(16(11,6)7)8-18(12)14(20)21-15(3,4)5/h9-12H,8H2,1-7H3,(H,17,19)
InChIKeyWLYBSYBNSYYFDD-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 158352188) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID158352188
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)NC(=O)C1C2C(CN1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C16H28N2O3/c1-9(2)17-13(19)12-11-10(16(11,6)7)8-18(12)14(20)21-15(3,4)5/h9-12H,8H2,1-7H3,(H,17,19)
InChIKeyWLYBSYBNSYYFDD-UHFFFAOYSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S,5S)-2-[(2-methoxy-2-oxo-1-pyridin-3-ylethyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175899147
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162695388
tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
tert-butyl N-[1-[(1R,5S)-2-[(1-amino-4,4-dimethyl-1,2-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23647805
methyl (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263159
methyl (1R,2S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58984345
methyl (1R,2S,5S)-3-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167482049
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
CID 168976316
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 158352188) is tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)NC(=O)C1C2C(CN1C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is WLYBSYBNSYYFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-9(2)17-13(19)12-11-10(16(11,6)7)8-18(12)14(20)21-15(3,4)5/h9-12H,8H2,1-7H3,(H,17,19).
What are the key properties of tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 158352188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).