ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate

C16H23NO2 — CID 110411236

IUPACethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1Cc1cc(C)ccc1C
InChIInChI=1S/C16H23NO2/c1-4-19-16(18)17-9-5-6-15(17)11-14-10-12(2)7-8-13(14)3/h7-8,10,15H,4-6,9,11H2,1-3H3
InChIKeyDQKCASPVXBJIOQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.47
Rot. Bonds3

About ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate

ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 110411236) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID110411236
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1Cc1cc(C)ccc1C
InChIInChI=1S/C16H23NO2/c1-4-19-16(18)17-9-5-6-15(17)11-14-10-12(2)7-8-13(14)3/h7-8,10,15H,4-6,9,11H2,1-3H3
InChIKeyDQKCASPVXBJIOQ-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110411251
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
ethyl 2-[2-(5-amino-2-methoxyphenyl)ethyl]pyrrolidine-1-carboxylate
CID 54299975
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
ethyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 23251970
ethyl (2S)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 56933985
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate (CID 110411236) is ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1Cc1cc(C)ccc1C.
What is the InChIKey of ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is DQKCASPVXBJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-19-16(18)17-9-5-6-15(17)11-14-10-12(2)7-8-13(14)3/h7-8,10,15H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110411236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).