(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H21NO4 — CID 62371667

IUPAC(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCC(CO)C2)ccc1OC
InChIInChI=1S/C15H21NO4/c1-3-20-14-8-12(4-5-13(14)19-2)15(18)16-7-6-11(9-16)10-17/h4-5,8,11,17H,3,6-7,9-10H2,1-2H3
InChIKeyNDGWZARSBCEPQU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds5

About (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 62371667) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID62371667
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCC(CO)C2)ccc1OC
InChIInChI=1S/C15H21NO4/c1-3-20-14-8-12(4-5-13(14)19-2)15(18)16-7-6-11(9-16)10-17/h4-5,8,11,17H,3,6-7,9-10H2,1-2H3
InChIKeyNDGWZARSBCEPQU-UHFFFAOYSA-N
XLogP1.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 62371667) is (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCOc1cc(C(=O)N2CCC(CO)C2)ccc1OC.
What is the InChIKey of (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NDGWZARSBCEPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-20-14-8-12(4-5-13(14)19-2)15(18)16-7-6-11(9-16)10-17/h4-5,8,11,17H,3,6-7,9-10H2,1-2H3.
What are the key properties of (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 279.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62371667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).