[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate

C16H21NO4 — CID 23452567

IUPAC[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2CCCN2C)cc1OC(C)=O
InChIInChI=1S/C16H21NO4/c1-11(18)20-15-7-6-13(10-16(15)21-12(2)19)9-14-5-4-8-17(14)3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyNRXGCCBAAFFSPJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.17
Rot. Bonds4

About [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate

[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate (PubChem CID 23452567) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate
PubChem CID23452567
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2CCCN2C)cc1OC(C)=O
InChIInChI=1S/C16H21NO4/c1-11(18)20-15-7-6-13(10-16(15)21-12(2)19)9-14-5-4-8-17(14)3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyNRXGCCBAAFFSPJ-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine
CID 23452506
4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 94064047
N-[4-[(1-methylpyrrolidin-2-yl)methyl]phenyl]acetamide
CID 23452543
2-ethyl-1-methylpyrrolidine;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
CID 23339450
[2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate
CID 19884875
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylpiperidine
CID 141275446
[2-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
CID 54224947
(2R)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine
CID 71250303
[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate
CID 172997824
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
2-[(4-methoxyphenyl)methyl]-1-methylazepane
CID 70599140
acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine
CID 91515724

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate (CID 23452567) is [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2CCCN2C)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate?
The InChIKey is NRXGCCBAAFFSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)20-15-7-6-13(10-16(15)21-12(2)19)9-14-5-4-8-17(14)3/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate?
[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate has a molecular weight of 291.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate is sourced from PubChem (CID 23452567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).