methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate

C7H12N2O2 — CID 172655153

IUPACmethyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
SMILESCOC(=O)[C@H]1NNC2CC1C2
InChIInChI=1S/C7H12N2O2/c1-11-7(10)6-4-2-5(3-4)8-9-6/h4-6,8-9H,2-3H2,1H3/t4?,5?,6-/m0/s1
InChIKeyRFNAYPCGDTXCOM-WRVKLSGPSA-N
MW156.19 g/mol
LogP-0.59
Rot. Bonds1

About methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate

methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate (PubChem CID 172655153) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
PubChem CID172655153
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Namemethyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
SMILESCOC(=O)[C@H]1NNC2CC1C2
InChIInChI=1S/C7H12N2O2/c1-11-7(10)6-4-2-5(3-4)8-9-6/h4-6,8-9H,2-3H2,1H3/t4?,5?,6-/m0/s1
InChIKeyRFNAYPCGDTXCOM-WRVKLSGPSA-N
XLogP-0.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate
CID 121227040
methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 69499214
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 6-azabicyclo[3.2.1]octane-3-carboxylate
CID 44609133
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 130796535
methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate
CID 68996261
methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate
CID 136589535
methyl spiro[3-azabicyclo[4.1.0]heptane-4,1'-cyclopropane]-2-carboxylate
CID 105439481
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129426383

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
The IUPAC name of methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate (CID 172655153) is methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate.
What is the SMILES notation for methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
The canonical SMILES for methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate is COC(=O)[C@H]1NNC2CC1C2.
What is the InChIKey of methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
The InChIKey is RFNAYPCGDTXCOM-WRVKLSGPSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-11-7(10)6-4-2-5(3-4)8-9-6/h4-6,8-9H,2-3H2,1H3/t4?,5?,6-/m0/s1.
What are the key properties of methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate?
methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate has a molecular weight of 156.19 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate is sourced from PubChem (CID 172655153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).