4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid

C19H25NO5 — CID 166275480

IUPAC4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)N1CCC(O)(C2CCOC2)CC1
InChIInChI=1S/C19H25NO5/c1-13-10-15(18(22)23)3-2-14(13)11-17(21)20-7-5-19(24,6-8-20)16-4-9-25-12-16/h2-3,10,16,24H,4-9,11-12H2,1H3,(H,22,23)
InChIKeyGIJVUSQIUHOLKR-UHFFFAOYSA-N
MW347.41 g/mol
LogP1.63
Rot. Bonds4

About 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid

4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid (PubChem CID 166275480) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
PubChem CID166275480
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)N1CCC(O)(C2CCOC2)CC1
InChIInChI=1S/C19H25NO5/c1-13-10-15(18(22)23)3-2-14(13)11-17(21)20-7-5-19(24,6-8-20)16-4-9-25-12-16/h2-3,10,16,24H,4-9,11-12H2,1H3,(H,22,23)
InChIKeyGIJVUSQIUHOLKR-UHFFFAOYSA-N
XLogP1.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
CID 166275386
2-(4-fluoro-2-methylphenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 124998798
2-(4-chloro-2-methylphenyl)-1-morpholin-4-ylethanone
CID 67968225
4-[2-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-oxoethyl]-3-methylbenzoic acid
CID 167982576
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2,4,5-trimethylphenyl)ethanone
CID 110769614
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
2-(4-fluoro-2-methylphenyl)-1-[(3S)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477001
2-(4-fluoro-2-methylphenyl)-1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477002
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 80706813
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid (CID 166275480) is 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CC(=O)N1CCC(O)(C2CCOC2)CC1.
What is the InChIKey of 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
The InChIKey is GIJVUSQIUHOLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13-10-15(18(22)23)3-2-14(13)11-17(21)20-7-5-19(24,6-8-20)16-4-9-25-12-16/h2-3,10,16,24H,4-9,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid has a molecular weight of 347.41 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid is sourced from PubChem (CID 166275480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).