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

C12H14Cl3NO2 — CID 67232915

IUPACmethyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C12H13Cl2NO2.ClH/c1-17-12(16)9-6-15-5-8(9)7-2-3-10(13)11(14)4-7;/h2-4,8-9,15H,5-6H2,1H3;1H/t8-,9+;/m1./s1
InChIKeyAXQPQKIDMYYVQZ-RJUBDTSPSA-N
MW310.61 g/mol
LogP2.89
Rot. Bonds2

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

methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 67232915) has the molecular formula C12H14Cl3NO2 and a molecular weight of 310.61 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
PubChem CID67232915
Molecular FormulaC12H14Cl3NO2
Molecular Weight310.61 g/mol
Exact Mass309.01
IUPAC Namemethyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C12H13Cl2NO2.ClH/c1-17-12(16)9-6-15-5-8(9)7-2-3-10(13)11(14)4-7;/h2-4,8-9,15H,5-6H2,1H3;1H/t8-,9+;/m1./s1
InChIKeyAXQPQKIDMYYVQZ-RJUBDTSPSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 52.89
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-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride (CID 67232915) is methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is AXQPQKIDMYYVQZ-RJUBDTSPSA-N. The full InChI is InChI=1S/C12H13Cl2NO2.ClH/c1-17-12(16)9-6-15-5-8(9)7-2-3-10(13)11(14)4-7;/h2-4,8-9,15H,5-6H2,1H3;1H/t8-,9+;/m1./s1.
What are the key properties of methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 310.61 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 67232915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).