[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone

C14H19NO5 — CID 66291347

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CC[C@@H](O)C2)cc1OC
InChIInChI=1S/C14H19NO5/c1-18-11-7-13(20-3)12(19-2)6-10(11)14(17)15-5-4-9(16)8-15/h6-7,9,16H,4-5,8H2,1-3H3/t9-/m1/s1
InChIKeyGBISPHMOTULQET-SECBINFHSA-N
MW281.31 g/mol
LogP0.92
Rot. Bonds4

About [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 66291347) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
PubChem CID66291347
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CC[C@@H](O)C2)cc1OC
InChIInChI=1S/C14H19NO5/c1-18-11-7-13(20-3)12(19-2)6-10(11)14(17)15-5-4-9(16)8-15/h6-7,9,16H,4-5,8H2,1-3H3/t9-/m1/s1
InChIKeyGBISPHMOTULQET-SECBINFHSA-N
XLogP0.92
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
CID 153370009
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211722
(5-chloro-2-methoxy-4-pyrrol-1-ylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561895
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 125118078
(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 80658518
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 70705758

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone (CID 66291347) is [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2CC[C@@H](O)C2)cc1OC.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is GBISPHMOTULQET-SECBINFHSA-N. The full InChI is InChI=1S/C14H19NO5/c1-18-11-7-13(20-3)12(19-2)6-10(11)14(17)15-5-4-9(16)8-15/h6-7,9,16H,4-5,8H2,1-3H3/t9-/m1/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 281.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 66291347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).