methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate

C8H14N2O2 — CID 130815114

IUPACmethyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)N1CC2CC(C1)C2N
InChIInChI=1S/C8H14N2O2/c1-12-8(11)10-3-5-2-6(4-10)7(5)9/h5-7H,2-4,9H2,1H3
InChIKeyDNTDSBGRFHDLMW-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.03
Rot. Bonds

About methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate

methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 130815114) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID130815114
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namemethyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)N1CC2CC(C1)C2N
InChIInChI=1S/C8H14N2O2/c1-12-8(11)10-3-5-2-6(4-10)7(5)9/h5-7H,2-4,9H2,1H3
InChIKeyDNTDSBGRFHDLMW-UHFFFAOYSA-N
XLogP0.03
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-aminoazetidine-1-carboxylate
CID 18331259
methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134346989
methyl (3aS,6aR)-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 143839287
2-(5-amino-1-methoxycarbonylpiperidin-3-yl)acetic acid
CID 83989090
4-amino-1-methoxycarbonylpyrrolidine-3-carboxylic acid
CID 45089180
dimethyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 10130414
methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 176615841
4-amino-1-methoxycarbonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 170992486
methyl 3-amino-5-(3-hydroxypropyl)piperidine-1-carboxylate
CID 83989091
methyl 3-methylsulfonylazetidine-1-carboxylate
CID 176706532
methyl 3-(1-aminocyclopropyl)azetidine-1-carboxylate
CID 83905819
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 130815114) is methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate is COC(=O)N1CC2CC(C1)C2N.
What is the InChIKey of methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is DNTDSBGRFHDLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-12-8(11)10-3-5-2-6(4-10)7(5)9/h5-7H,2-4,9H2,1H3.
What are the key properties of methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate?
methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 130815114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).