methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate

C15H20BrNO2 — CID 117022984

IUPACmethyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(C)cc2Br)C1(C)C
InChIInChI=1S/C15H20BrNO2/c1-10-5-6-13(12(16)9-10)17-8-7-11(14(18)19-4)15(17,2)3/h5-6,9,11H,7-8H2,1-4H3
InChIKeyNQEIWJWPNWPJDD-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.54
Rot. Bonds2

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

methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate (PubChem CID 117022984) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate
PubChem CID117022984
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Namemethyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(C)cc2Br)C1(C)C
InChIInChI=1S/C15H20BrNO2/c1-10-5-6-13(12(16)9-10)17-8-7-11(14(18)19-4)15(17,2)3/h5-6,9,11H,7-8H2,1-4H3
InChIKeyNQEIWJWPNWPJDD-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-dimethyl (1R,2S)-1-(2-bromo-4-methylphenyl)cyclopropane-1,2-dicarboxylate
CID 22825915
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
methyl 4-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 113008293
(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179
1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine
CID 117018975
1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one
CID 117020971
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456
1-(2-bromo-4-methylphenyl)-4,4-difluoropiperidine
CID 117007800
methyl 1,6-dimethyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 115031360
methyl 2-methyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
CID 10857326
methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
CID 117009891
3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
CID 117011872

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate (CID 117022984) is methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ccc(C)cc2Br)C1(C)C.
What is the InChIKey of methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
The InChIKey is NQEIWJWPNWPJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-5-6-13(12(16)9-10)17-8-7-11(14(18)19-4)15(17,2)3/h5-6,9,11H,7-8H2,1-4H3.
What are the key properties of methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate?
methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 117022984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).