3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid

C19H25NO5 — CID 166291080

IUPAC3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)N1C[C@@H](CO)[C@H](C2CCOCC2)C1
InChIInChI=1S/C19H25NO5/c1-12-15(3-2-4-16(12)19(23)24)18(22)20-9-14(11-21)17(10-20)13-5-7-25-8-6-13/h2-4,13-14,17,21H,5-11H2,1H3,(H,23,24)/t14-,17-/m0/s1
InChIKeyPQLRCJAHOSIYJH-YOEHRIQHSA-N
MW347.41 g/mol
LogP1.80
Rot. Bonds4

About 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid

3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid (PubChem CID 166291080) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
PubChem CID166291080
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)N1C[C@@H](CO)[C@H](C2CCOCC2)C1
InChIInChI=1S/C19H25NO5/c1-12-15(3-2-4-16(12)19(23)24)18(22)20-9-14(11-21)17(10-20)13-5-7-25-8-6-13/h2-4,13-14,17,21H,5-11H2,1H3,(H,23,24)/t14-,17-/m0/s1
InChIKeyPQLRCJAHOSIYJH-YOEHRIQHSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid
CID 166275818
2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
CID 161273560
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
(2,3-dimethyl-1H-indol-7-yl)-[3-(oxan-4-yl)pyrrolidin-1-yl]methanone
CID 71909803
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 70713744
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
[2-(hydroxymethyl)morpholin-4-yl]-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 81207995
(2-methyl-3-piperidin-4-ylphenyl)-morpholin-4-ylmethanone
CID 171362080
1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone
CID 171143517
2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-oxoethoxy]benzoic acid
CID 82808741
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 115561124
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid (CID 166291080) is 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1C(=O)N1C[C@@H](CO)[C@H](C2CCOCC2)C1.
What is the InChIKey of 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
The InChIKey is PQLRCJAHOSIYJH-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-15(3-2-4-16(12)19(23)24)18(22)20-9-14(11-21)17(10-20)13-5-7-25-8-6-13/h2-4,13-14,17,21H,5-11H2,1H3,(H,23,24)/t14-,17-/m0/s1.
What are the key properties of 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid has a molecular weight of 347.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid is sourced from PubChem (CID 166291080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).