[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate

C14H19NO3 — CID 155160735

IUPAC[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(CN2CC[C@H](OC(C)=O)C2)cc1
InChIInChI=1S/C14H19NO3/c1-11(16)18-14-7-8-15(10-14)9-12-3-5-13(17-2)6-4-12/h3-6,14H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyBPEQXJWKWTUNTM-AWEZNQCLSA-N
MW249.31 g/mol
LogP1.83
Rot. Bonds4

About [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate

[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 155160735) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
PubChem CID155160735
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(CN2CC[C@H](OC(C)=O)C2)cc1
InChIInChI=1S/C14H19NO3/c1-11(16)18-14-7-8-15(10-14)9-12-3-5-13(17-2)6-4-12/h3-6,14H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyBPEQXJWKWTUNTM-AWEZNQCLSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-methoxyphenyl)methyl]piperidin-3-yl] acetate
CID 46898261
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
propan-2-yl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980669
N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 55083146
1-[[4-(4-methoxyphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 75504045
(2S)-1-acetyl-4-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 95811271
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate (CID 155160735) is [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate is COc1ccc(CN2CC[C@H](OC(C)=O)C2)cc1.
What is the InChIKey of [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is BPEQXJWKWTUNTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(16)18-14-7-8-15(10-14)9-12-3-5-13(17-2)6-4-12/h3-6,14H,7-10H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 249.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 155160735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).