methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride

C7H14ClNO2 — CID 131632354

IUPACmethyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@H]1C.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-5-3-8-4-6(5)7(9)10-2;/h5-6,8H,3-4H2,1-2H3;1H/t5-,6+;/m1./s1
InChIKeyQKDDAMQXFDTTPL-IBTYICNHSA-N
MW179.65 g/mol
LogP0.44
Rot. Bonds1

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

methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride (PubChem CID 131632354) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride
PubChem CID131632354
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Namemethyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@H]1C.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-5-3-8-4-6(5)7(9)10-2;/h5-6,8H,3-4H2,1-2H3;1H/t5-,6+;/m1./s1
InChIKeyQKDDAMQXFDTTPL-IBTYICNHSA-N
XLogP0.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride (CID 131632354) is methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@H]1CNC[C@H]1C.Cl.
What is the InChIKey of methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is QKDDAMQXFDTTPL-IBTYICNHSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-5-3-8-4-6(5)7(9)10-2;/h5-6,8H,3-4H2,1-2H3;1H/t5-,6+;/m1./s1.
What are the key properties of methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride?
methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 131632354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).