methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

C15H20ClNO2 — CID 45260906

IUPACmethyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C2CCC([C@@H]1c1ccccc1)N2C.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-16-11-8-9-12(16)14(15(17)18-2)13(11)10-6-4-3-5-7-10;/h3-7,11-14H,8-9H2,1-2H3;1H/t11?,12?,13-,14-;/m0./s1
InChIKeyKQSSCTJZNXUHML-JOIUHYAISA-N
MW281.78 g/mol
LogP2.46
Rot. Bonds2

About methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (PubChem CID 45260906) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
PubChem CID45260906
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namemethyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C2CCC([C@@H]1c1ccccc1)N2C.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-16-11-8-9-12(16)14(15(17)18-2)13(11)10-6-4-3-5-7-10;/h3-7,11-14H,8-9H2,1-2H3;1H/t11?,12?,13-,14-;/m0./s1
InChIKeyKQSSCTJZNXUHML-JOIUHYAISA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride with MolForge

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Related Compounds

(R)-Methyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324787
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 18666793
methyl 2-[(2S,3S,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354353
methyl 2-[(2S,3S,6S)-3-benzyl-6,8-dimethyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354826
(3-Benzyl-6-butyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44354891
(3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44358369
Methyl 2-(3-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
CID 45262149
(3-Benzyl-6,8-dimethyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 76317011
(2S,3R)-7-Methyl-3-phenyl-7-aza-bicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 44317717
(3,6-Dibenzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-en-2-yl)-acetic acid methyl ester; hydrochloride
CID 44354269
methyl 2-[(2S,3S,6S)-3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354340
methyl 2-[(2S,3S,6S)-3-benzyl-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354341

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (CID 45260906) is methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is COC(=O)[C@H]1C2CCC([C@@H]1c1ccccc1)N2C.Cl.
What is the InChIKey of methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The InChIKey is KQSSCTJZNXUHML-JOIUHYAISA-N. The full InChI is InChI=1S/C15H19NO2.ClH/c1-16-11-8-9-12(16)14(15(17)18-2)13(11)10-6-4-3-5-7-10;/h3-7,11-14H,8-9H2,1-2H3;1H/t11?,12?,13-,14-;/m0./s1.
What are the key properties of methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride has a molecular weight of 281.78 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 45260906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).