(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid

C15H18N2O3 — CID 115339792

IUPAC(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)CC2CCNC2)c1
InChIInChI=1S/C15H18N2O3/c18-14(9-12-6-7-16-10-12)17-13-3-1-2-11(8-13)4-5-15(19)20/h1-5,8,12,16H,6-7,9-10H2,(H,17,18)(H,19,20)/b5-4+
InChIKeyVAPDXSPXGCXHGQ-SNAWJCMRSA-N
MW274.32 g/mol
LogP1.72
Rot. Bonds5

About (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115339792) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID115339792
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)CC2CCNC2)c1
InChIInChI=1S/C15H18N2O3/c18-14(9-12-6-7-16-10-12)17-13-3-1-2-11(8-13)4-5-15(19)20/h1-5,8,12,16H,6-7,9-10H2,(H,17,18)(H,19,20)/b5-4+
InChIKeyVAPDXSPXGCXHGQ-SNAWJCMRSA-N
XLogP1.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
N-(3-acetamidophenyl)-2-(azetidin-3-yl)acetamide
CID 64617559
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339670
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 115340753
N-(3-aminophenyl)-3-pyrrolidin-3-ylpropanamide
CID 69171945
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
N-(3-bromo-4-fluorophenyl)-2-pyrrolidin-3-ylacetamide
CID 113452141
N-(3H-benzimidazol-5-yl)-2-pyrrolidin-3-ylacetamide
CID 115160286
N-[3-(1,3-oxazol-5-yl)phenyl]-2-pyrrolidin-3-ylacetamide;hydrochloride
CID 126786580
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid (CID 115339792) is (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)CC2CCNC2)c1.
What is the InChIKey of (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is VAPDXSPXGCXHGQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(9-12-6-7-16-10-12)17-13-3-1-2-11(8-13)4-5-15(19)20/h1-5,8,12,16H,6-7,9-10H2,(H,17,18)(H,19,20)/b5-4+.
What are the key properties of (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).