(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C13H17NO5 — CID 103579430

IUPAC(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(O)cc(O)c2)CC1OC
InChIInChI=1S/C13H17NO5/c1-18-11-6-14(7-12(11)19-2)13(17)8-3-9(15)5-10(16)4-8/h3-5,11-12,15-16H,6-7H2,1-2H3
InChIKeyXDYKDCTXIGHHRE-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.58
Rot. Bonds3

About (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103579430) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103579430
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(O)cc(O)c2)CC1OC
InChIInChI=1S/C13H17NO5/c1-18-11-6-14(7-12(11)19-2)13(17)8-3-9(15)5-10(16)4-8/h3-5,11-12,15-16H,6-7H2,1-2H3
InChIKeyXDYKDCTXIGHHRE-UHFFFAOYSA-N
XLogP0.58
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103579430) is (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc(O)cc(O)c2)CC1OC.
What is the InChIKey of (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is XDYKDCTXIGHHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-11-6-14(7-12(11)19-2)13(17)8-3-9(15)5-10(16)4-8/h3-5,11-12,15-16H,6-7H2,1-2H3.
What are the key properties of (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 267.28 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103579430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).