methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate

C8H13NO2 — CID 121227040

IUPACmethyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C8H13NO2/c1-11-8(10)7-3-6-2-5(7)4-9-6/h5-7,9H,2-4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyPGRCTDUIDJPYNE-FSDSQADBSA-N
MW155.20 g/mol
LogP0.16
Rot. Bonds1

About methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate

methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 121227040) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID121227040
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C8H13NO2/c1-11-8(10)7-3-6-2-5(7)4-9-6/h5-7,9H,2-4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyPGRCTDUIDJPYNE-FSDSQADBSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
(1R,4S,5S)-2-azabicyclo[2.2.1]heptane-5-carboxylic acid;hydrochloride
CID 162422519
methyl (4S)-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
CID 172655153
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
2-azabicyclo[2.2.1]heptan-5-ylcarbamic acid
CID 77430826
methyl 6-azabicyclo[3.2.1]octane-3-carboxylate
CID 44609133
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
tert-butyl N-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
CID 154725996
methyl 2-methylazetidine-3-carboxylate;hydrochloride
CID 118796246
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 12068849

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate (CID 121227040) is methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate is COC(=O)[C@@H]1C[C@H]2C[C@@H]1CN2.
What is the InChIKey of methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is PGRCTDUIDJPYNE-FSDSQADBSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-8(10)7-3-6-2-5(7)4-9-6/h5-7,9H,2-4H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate?
methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 121227040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).