methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate

C8H13NO3 — CID 105434730

IUPACmethyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1O)N2
InChIInChI=1S/C8H13NO3/c1-12-7(11)8-3-2-5(9-8)4-6(8)10/h5-6,9-10H,2-4H2,1H3
InChIKeyDLBDYUBWUCJSKY-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.59
Rot. Bonds1

About methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate

methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 105434730) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID105434730
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1O)N2
InChIInChI=1S/C8H13NO3/c1-12-7(11)8-3-2-5(9-8)4-6(8)10/h5-6,9-10H,2-4H2,1H3
InChIKeyDLBDYUBWUCJSKY-UHFFFAOYSA-N
XLogP-0.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 71279175
methyl 2-azabicyclo[3.2.0]heptane-1-carboxylate;hydrochloride
CID 165496032
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate
CID 11788632
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
methyl 4-hydroxy-3-methylpiperidine-3-carboxylate
CID 66976940
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 124858995
methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate
CID 115103266

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate (CID 105434730) is methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CC1O)N2.
What is the InChIKey of methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is DLBDYUBWUCJSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-12-7(11)8-3-2-5(9-8)4-6(8)10/h5-6,9-10H,2-4H2,1H3.
What are the key properties of methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 171.20 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 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 105434730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).