methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate

C14H18ClNO2 — CID 67258677

IUPACmethyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(c2ccccc2Cl)N1
InChIInChI=1S/C14H18ClNO2/c1-14(2)8-11(13(17)18-3)16-12(14)9-6-4-5-7-10(9)15/h4-7,11-12,16H,8H2,1-3H3
InChIKeyWBMCWFLFZBYMKH-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.94
Rot. Bonds2

About methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate

methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate (PubChem CID 67258677) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate
PubChem CID67258677
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(c2ccccc2Cl)N1
InChIInChI=1S/C14H18ClNO2/c1-14(2)8-11(13(17)18-3)16-12(14)9-6-4-5-7-10(9)15/h4-7,11-12,16H,8H2,1-3H3
InChIKeyWBMCWFLFZBYMKH-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate (CID 67258677) is methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate is COC(=O)C1CC(C)(C)C(c2ccccc2Cl)N1.
What is the InChIKey of methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate?
The InChIKey is WBMCWFLFZBYMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2)8-11(13(17)18-3)16-12(14)9-6-4-5-7-10(9)15/h4-7,11-12,16H,8H2,1-3H3.
What are the key properties of methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate?
methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67258677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).