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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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).