5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid

C18H25NO4 — CID 97123499

IUPAC5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESC=CC[C@@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)O)c2)C1
InChIInChI=1S/C18H25NO4/c1-3-7-18(13-20)8-4-9-19(12-18)11-14-5-6-16(23-2)15(10-14)17(21)22/h3,5-6,10,20H,1,4,7-9,11-13H2,2H3,(H,21,22)/t18-/m1/s1
InChIKeyWBGLKOZBEWSUSS-GOSISDBHSA-N
MW319.40 g/mol
LogP2.54
Rot. Bonds7

About 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 97123499) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID97123499
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESC=CC[C@@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)O)c2)C1
InChIInChI=1S/C18H25NO4/c1-3-7-18(13-20)8-4-9-19(12-18)11-14-5-6-16(23-2)15(10-14)17(21)22/h3,5-6,10,20H,1,4,7-9,11-13H2,2H3,(H,21,22)/t18-/m1/s1
InChIKeyWBGLKOZBEWSUSS-GOSISDBHSA-N
XLogP2.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 97123500
[(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 97144601
[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol
CID 97131931
1-[(3-carboxy-4-methoxyphenyl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 91836844
[1-(1-benzofuran-5-ylmethyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 70783462
5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid
CID 163310429
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 97131766
[(3R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97124457
2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 97131526
[1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72882518

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 97123499) is 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid is C=CC[C@@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)O)c2)C1.
What is the InChIKey of 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is WBGLKOZBEWSUSS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-7-18(13-20)8-4-9-19(12-18)11-14-5-6-16(23-2)15(10-14)17(21)22/h3,5-6,10,20H,1,4,7-9,11-13H2,2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 97123499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).