methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate

C14H18ClNO2 — CID 117022975

IUPACmethyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C14H18ClNO2/c1-14(2)12(13(17)18-3)8-9-16(14)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyAPDZRTSQELZINQ-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.12
Rot. Bonds2

About methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate

methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate (PubChem CID 117022975) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
PubChem CID117022975
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C14H18ClNO2/c1-14(2)12(13(17)18-3)8-9-16(14)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyAPDZRTSQELZINQ-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate (CID 117022975) is methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ccc(Cl)cc2)C1(C)C.
What is the InChIKey of methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
The InChIKey is APDZRTSQELZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2)12(13(17)18-3)8-9-16(14)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3.
What are the key properties of methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 117022975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).