3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid

C15H20N2O4 — CID 115340776

IUPAC3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)N2CCCC2CO)cc1
InChIInChI=1S/C15H20N2O4/c18-10-13-2-1-9-17(13)15(21)16-12-6-3-11(4-7-12)5-8-14(19)20/h3-4,6-7,13,18H,1-2,5,8-10H2,(H,16,21)(H,19,20)
InChIKeyHKDGWCUOYKWLFJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.69
Rot. Bonds5

About 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid

3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid (PubChem CID 115340776) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
PubChem CID115340776
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)N2CCCC2CO)cc1
InChIInChI=1S/C15H20N2O4/c18-10-13-2-1-9-17(13)15(21)16-12-6-3-11(4-7-12)5-8-14(19)20/h3-4,6-7,13,18H,1-2,5,8-10H2,(H,16,21)(H,19,20)
InChIKeyHKDGWCUOYKWLFJ-UHFFFAOYSA-N
XLogP1.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
2-[1-[(4-propylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371172
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62302370
3-[4-[(4-aminopiperidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340764
3-[1-(phenylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62217135
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
3-[1-[(4-iodophenyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62217205
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid (CID 115340776) is 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)N2CCCC2CO)cc1.
What is the InChIKey of 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is HKDGWCUOYKWLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-10-13-2-1-9-17(13)15(21)16-12-6-3-11(4-7-12)5-8-14(19)20/h3-4,6-7,13,18H,1-2,5,8-10H2,(H,16,21)(H,19,20).
What are the key properties of 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid?
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115340776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).