methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate

C16H23NO3 — CID 112730693

IUPACmethyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CCOc2cc(C)ccc2C)C1
InChIInChI=1S/C16H23NO3/c1-12-4-5-13(2)15(10-12)20-9-8-17-7-6-14(11-17)16(18)19-3/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyGUCUZEWXKJKHQN-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.18
Rot. Bonds5

About methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate (PubChem CID 112730693) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate
PubChem CID112730693
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CCOc2cc(C)ccc2C)C1
InChIInChI=1S/C16H23NO3/c1-12-4-5-13(2)15(10-12)20-9-8-17-7-6-14(11-17)16(18)19-3/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyGUCUZEWXKJKHQN-UHFFFAOYSA-N
XLogP2.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethylphenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114681408
methyl 1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylate
CID 113224746
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3,4-diol
CID 106672249
3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81490545
1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
CID 61295726
(3S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-3-amine
CID 81491707
2-[4-[2-(2,5-dimethylphenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521786
1-[4-(2,5-dimethylphenoxy)butyl]-4-methylpiperidine
CID 40804379
[1-[2-(2,5-dimethylphenoxy)ethyl]-3,6-dihydro-2H-pyridin-5-yl] methyl carbonate
CID 70421830
3-amino-N-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 131911189
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate (CID 112730693) is methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CCOc2cc(C)ccc2C)C1.
What is the InChIKey of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate?
The InChIKey is GUCUZEWXKJKHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-4-5-13(2)15(10-12)20-9-8-17-7-6-14(11-17)16(18)19-3/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112730693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).