methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C8H13NO2 — CID 12068849

IUPACmethyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C8H13NO2/c1-11-8(10)6-4-5-2-3-7(6)9-5/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyDQASNVBNVNCIGT-LYFYHCNISA-N
MW155.20 g/mol
LogP0.30
Rot. Bonds1

About methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 12068849) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID12068849
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C8H13NO2/c1-11-8(10)6-4-5-2-3-7(6)9-5/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyDQASNVBNVNCIGT-LYFYHCNISA-N
XLogP0.30
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 ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 131071322
methyl 7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 75525587
tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 100575330
methyl 3-prop-1-en-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 123144510
methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90680153
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
(1S,2R,5S)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
CID 133268759
methyl 3-(3,5-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896856
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
2-[7-azabicyclo[2.2.1]heptane-2-carbonyl(2-methoxyethyl)amino]acetic acid
CID 79272229
N-[(1R)-1-(2-methoxyphenyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 81388024

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 12068849) is methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C[C@@H]2CC[C@H]1N2.
What is the InChIKey of methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DQASNVBNVNCIGT-LYFYHCNISA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-8(10)6-4-5-2-3-7(6)9-5/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m0/s1.
What are the key properties of methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 12068849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).