methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate

C15H21NO2 — CID 83980816

IUPACmethyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C15H21NO2/c1-12-3-5-13(6-4-12)10-16-8-7-14(11-16)9-15(17)18-2/h3-6,14H,7-11H2,1-2H3
InChIKeyQRFISQQBKRIRDY-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate

methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate (PubChem CID 83980816) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
PubChem CID83980816
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C15H21NO2/c1-12-3-5-13(6-4-12)10-16-8-7-14(11-16)9-15(17)18-2/h3-6,14H,7-11H2,1-2H3
InChIKeyQRFISQQBKRIRDY-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
CID 83983260
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
propan-2-yl 2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetate
CID 83983182
4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one
CID 83980859
3-ethyl-1-[(4-methylphenyl)methyl]pyrrolidine
CID 144719735
propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980669
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
1-[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 175941734

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate (CID 83980816) is methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(Cc2ccc(C)cc2)C1.
What is the InChIKey of methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate?
The InChIKey is QRFISQQBKRIRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-3-5-13(6-4-12)10-16-8-7-14(11-16)9-15(17)18-2/h3-6,14H,7-11H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate?
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate has a molecular weight of 247.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 83980816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).