methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate

C15H21NO2 — CID 78992354

IUPACmethyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCCc1ccc(CN2CCC(C(=O)OC)C2)cc1
InChIInChI=1S/C15H21NO2/c1-3-12-4-6-13(7-5-12)10-16-9-8-14(11-16)15(17)18-2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyDSKAMRVZGQGZOR-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.24
Rot. Bonds4

About methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 78992354) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID78992354
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCCc1ccc(CN2CCC(C(=O)OC)C2)cc1
InChIInChI=1S/C15H21NO2/c1-3-12-4-6-13(7-5-12)10-16-9-8-14(11-16)15(17)18-2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyDSKAMRVZGQGZOR-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate (CID 78992354) is methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate is CCc1ccc(CN2CCC(C(=O)OC)C2)cc1.
What is the InChIKey of methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is DSKAMRVZGQGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-12-4-6-13(7-5-12)10-16-9-8-14(11-16)15(17)18-2/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 78992354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).