methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate

C15H21NO2 — CID 18735611

IUPACmethyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)c2ccccc2)CC1C
InChIInChI=1S/C15H21NO2/c1-11-9-16(10-14(11)15(17)18-3)12(2)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3
InChIKeyPDHCNXVSTTUMHE-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.49
Rot. Bonds3

About methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate

methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 18735611) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID18735611
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)c2ccccc2)CC1C
InChIInChI=1S/C15H21NO2/c1-11-9-16(10-14(11)15(17)18-3)12(2)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3
InChIKeyPDHCNXVSTTUMHE-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate
CID 102165692
methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 69172643
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063045
methyl (1R,5R,7R)-2-methyl-3-[(1S)-1-phenylethyl]-3,6-diazabicyclo[3.2.1]octane-7-carboxylate
CID 177139542
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
CID 65065313
1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063566

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate (CID 18735611) is methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(C(C)c2ccccc2)CC1C.
What is the InChIKey of methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is PDHCNXVSTTUMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-9-16(10-14(11)15(17)18-3)12(2)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3.
What are the key properties of methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 18735611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).