methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride

C8H14ClNO2 — CID 135382656

IUPACmethyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]12CCNC[C@H]1C2.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-11-7(10)8-2-3-9-5-6(8)4-8;/h6,9H,2-5H2,1H3;1H/t6-,8-;/m1./s1
InChIKeyPICGGKWVMKLPJR-CIRBGYJCSA-N
MW191.66 g/mol
LogP0.58
Rot. Bonds1

About methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride

methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride (PubChem CID 135382656) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
PubChem CID135382656
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Namemethyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]12CCNC[C@H]1C2.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-11-7(10)8-2-3-9-5-6(8)4-8;/h6,9H,2-5H2,1H3;1H/t6-,8-;/m1./s1
InChIKeyPICGGKWVMKLPJR-CIRBGYJCSA-N
XLogP0.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
1-[(1R,6S)-3-azabicyclo[4.1.0]heptan-6-yl]ethanone
CID 118681176
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
methyl (3R,4S)-3,4-dimethoxypiperidine-4-carboxylate;hydrochloride
CID 154577268
methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate
CID 167739534
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate
CID 121207594
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 124858995
(1R)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 118108637
methyl 4-aminopiperidine-4-carboxylate
CID 22907215
N-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[4.1.0]heptane-6-carboxamide
CID 134075403
tert-butyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 59776920

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride?
The IUPAC name of methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride (CID 135382656) is methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride?
The canonical SMILES for methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride is COC(=O)[C@@]12CCNC[C@H]1C2.Cl.
What is the InChIKey of methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride?
The InChIKey is PICGGKWVMKLPJR-CIRBGYJCSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-11-7(10)8-2-3-9-5-6(8)4-8;/h6,9H,2-5H2,1H3;1H/t6-,8-;/m1./s1.
What are the key properties of methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride?
methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride is sourced from PubChem (CID 135382656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).