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

C13H22N2O4 — CID 176593932

IUPACtert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCON(C)C(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)15-9-6-8(9)7-10(15)11(16)14(4)18-5/h8-10H,6-7H2,1-5H3/t8-,9-,10-/m0/s1
InChIKeyDQVNEGRMWCASEI-GUBZILKMSA-N
MW270.33 g/mol
LogP1.40
Rot. Bonds2

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

tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 176593932) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID176593932
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCON(C)C(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)15-9-6-8(9)7-10(15)11(16)14(4)18-5/h8-10H,6-7H2,1-5H3/t8-,9-,10-/m0/s1
InChIKeyDQVNEGRMWCASEI-GUBZILKMSA-N
XLogP1.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138494316
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019239
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11460758
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
tert-butyl (3R,5S)-3-ethynyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170396660

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 176593932) is tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CON(C)C(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is DQVNEGRMWCASEI-GUBZILKMSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)15-9-6-8(9)7-10(15)11(16)14(4)18-5/h8-10H,6-7H2,1-5H3/t8-,9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 176593932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).