methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

C7H12ClNO2 — CID 43811016

IUPACmethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)6-3-4-2-5(4)8-6;/h4-6,8H,2-3H2,1H3;1H/t4-,5-,6-;/m0./s1
InChIKeyFHEYYGIMTBLPEL-YCLXABBFSA-N
MW177.63 g/mol
LogP0.33
Rot. Bonds1

About methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (PubChem CID 43811016) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
PubChem CID43811016
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Namemethyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)6-3-4-2-5(4)8-6;/h4-6,8H,2-3H2,1H3;1H/t4-,5-,6-;/m0./s1
InChIKeyFHEYYGIMTBLPEL-YCLXABBFSA-N
XLogP0.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
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CID 89197432
(1R,3S)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 134343960
(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 58594265
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
(1S,3S,5S)-N-(cyclobutylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131008534
tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate
CID 69230175
(1S,3S,5S)-N-cyclopentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131065859
(1S,3S,5S)-N-cyclopropyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130878717
methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
CID 95654605
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl 5-cyclopropyl-1-oxo-1,4-thiazinane-3-carboxylate
CID 65171134

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (CID 43811016) is methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.Cl.
What is the InChIKey of methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The InChIKey is FHEYYGIMTBLPEL-YCLXABBFSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c1-10-7(9)6-3-4-2-5(4)8-6;/h4-6,8H,2-3H2,1H3;1H/t4-,5-,6-;/m0./s1.
What are the key properties of methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is sourced from PubChem (CID 43811016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).