(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H23NO4 — CID 62348611

IUPAC(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC(CO)C2)cc1OCC
InChIInChI=1S/C16H23NO4/c1-3-20-14-6-5-13(9-15(14)21-4-2)16(19)17-8-7-12(10-17)11-18/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyIPAMUNBQONIQAB-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.94
Rot. Bonds6

About (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 62348611) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID62348611
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC(CO)C2)cc1OCC
InChIInChI=1S/C16H23NO4/c1-3-20-14-6-5-13(9-15(14)21-4-2)16(19)17-8-7-12(10-17)11-18/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyIPAMUNBQONIQAB-UHFFFAOYSA-N
XLogP1.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
(3-ethoxy-4-methoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957769
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 119483987
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 62348611) is (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCOc1ccc(C(=O)N2CCC(CO)C2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IPAMUNBQONIQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-20-14-6-5-13(9-15(14)21-4-2)16(19)17-8-7-12(10-17)11-18/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 293.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62348611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).