(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid

C15H18N2O3 — CID 115339670

IUPAC(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CNCC1C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-10-8-16-9-13(10)15(20)17-12-4-2-3-11(7-12)5-6-14(18)19/h2-7,10,13,16H,8-9H2,1H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyKIYHWEPLIIJEAJ-AATRIKPKSA-N
MW274.32 g/mol
LogP1.58
Rot. Bonds4

About (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115339670) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID115339670
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CNCC1C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-10-8-16-9-13(10)15(20)17-12-4-2-3-11(7-12)5-6-14(18)19/h2-7,10,13,16H,8-9H2,1H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyKIYHWEPLIIJEAJ-AATRIKPKSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 115339095
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
4-methyl-N-[3-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 63713940
(3R,4R)-4-methyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 166803782
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 115339792
3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115277726
N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-methylpyrrolidine-3-carboxamide
CID 63715447
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
N-(4-ethyl-3-methylphenyl)-4-methylpyrrolidine-3-carboxamide
CID 113357371

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 115339670) is (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid is CC1CNCC1C(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is KIYHWEPLIIJEAJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-8-16-9-13(10)15(20)17-12-4-2-3-11(7-12)5-6-14(18)19/h2-7,10,13,16H,8-9H2,1H3,(H,17,20)(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).