3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

C16H20N2O3 — CID 76907329

IUPAC3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN1CCC(CNC(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C16H20N2O3/c1-18-8-7-13(11-18)10-17-16(21)14-4-2-3-12(9-14)5-6-15(19)20/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyCFGMKYCITQTTDC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.47
Rot. Bonds5

About 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907329) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID76907329
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN1CCC(CNC(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C16H20N2O3/c1-18-8-7-13(11-18)10-17-16(21)14-4-2-3-12(9-14)5-6-15(19)20/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyCFGMKYCITQTTDC-UHFFFAOYSA-N
XLogP1.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 60855444
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
N-[(1-methylpiperidin-3-yl)methyl]-3-sulfanylbenzamide
CID 107026999
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
3-hydroxy-N-[[(3S)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]methyl]benzamide
CID 95190416
4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 103872705
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 124572243

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 76907329) is 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is CN1CCC(CNC(=O)c2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is CFGMKYCITQTTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18-8-7-13(11-18)10-17-16(21)14-4-2-3-12(9-14)5-6-15(19)20/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).