methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride

C12H22ClNO2 — CID 155822502

IUPACmethyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1C1CCCCC1.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9;/h9-11,13H,2-8H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyOYAZFMSMUSGEAD-VZXYPILPSA-N
MW247.77 g/mol
LogP2.00
Rot. Bonds2

About methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride

methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride (PubChem CID 155822502) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride
PubChem CID155822502
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Namemethyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1C1CCCCC1.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9;/h9-11,13H,2-8H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyOYAZFMSMUSGEAD-VZXYPILPSA-N
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride (CID 155822502) is methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@@H]1CNC[C@H]1C1CCCCC1.Cl.
What is the InChIKey of methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is OYAZFMSMUSGEAD-VZXYPILPSA-N. The full InChI is InChI=1S/C12H21NO2.ClH/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9;/h9-11,13H,2-8H2,1H3;1H/t10-,11+;/m0./s1.
What are the key properties of methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride?
methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 247.77 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-cyclohexylpyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 155822502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).