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

C15H18N2O3 — CID 115342383

IUPAC(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CCNC1
InChIInChI=1S/C15H18N2O3/c1-15(8-9-16-10-15)14(20)17-12-5-2-11(3-6-12)4-7-13(18)19/h2-7,16H,8-10H2,1H3,(H,17,20)(H,18,19)/b7-4+
InChIKeyPPGYVDGTZKAEOT-QPJJXVBHSA-N
MW274.32 g/mol
LogP1.72
Rot. Bonds4

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

(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115342383) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID115342383
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CCNC1
InChIInChI=1S/C15H18N2O3/c1-15(8-9-16-10-15)14(20)17-12-5-2-11(3-6-12)4-7-13(18)19/h2-7,16H,8-10H2,1H3,(H,17,20)(H,18,19)/b7-4+
InChIKeyPPGYVDGTZKAEOT-QPJJXVBHSA-N
XLogP1.72
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 ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 115342383) is (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid is CC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CCNC1.
What is the InChIKey of (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is PPGYVDGTZKAEOT-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(8-9-16-10-15)14(20)17-12-5-2-11(3-6-12)4-7-13(18)19/h2-7,16H,8-10H2,1H3,(H,17,20)(H,18,19)/b7-4+.
What are the key properties of (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).