3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H17NO3 — CID 76982326

IUPAC3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CC(=O)N(Cc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C15H17NO3/c1-11-7-14(17)16(9-11)10-13-4-2-3-12(8-13)5-6-15(18)19/h2-6,8,11H,7,9-10H2,1H3,(H,18,19)
InChIKeyNUKUMWDJMVKOKN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.15
Rot. Bonds4

About 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76982326) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76982326
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CC(=O)N(Cc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C15H17NO3/c1-11-7-14(17)16(9-11)10-13-4-2-3-12(8-13)5-6-15(18)19/h2-6,8,11H,7,9-10H2,1H3,(H,18,19)
InChIKeyNUKUMWDJMVKOKN-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76944834
3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76906400
(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 109375063
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
3-[3-[(3R)-3-benzyl-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 906515
3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 3494837
3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77099040

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76982326) is 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is CC1CC(=O)N(Cc2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is NUKUMWDJMVKOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-7-14(17)16(9-11)10-13-4-2-3-12(8-13)5-6-15(18)19/h2-6,8,11H,7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76982326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).