1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

C17H15ClN2O3 — CID 129009461

IUPAC1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C17H15ClN2O3/c18-13-3-1-11-2-4-14(19-15(11)9-13)5-6-16(21)20-8-7-12(10-20)17(22)23/h1-6,9,12H,7-8,10H2,(H,22,23)/b6-5+
InChIKeyFVQHPYAYQKSALU-AATRIKPKSA-N
MW330.77 g/mol
LogP2.83
Rot. Bonds3

About 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 129009461) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID129009461
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc3ccc(Cl)cc3n2)C1
InChIInChI=1S/C17H15ClN2O3/c18-13-3-1-11-2-4-14(19-15(11)9-13)5-6-16(21)20-8-7-12(10-20)17(22)23/h1-6,9,12H,7-8,10H2,(H,22,23)/b6-5+
InChIKeyFVQHPYAYQKSALU-AATRIKPKSA-N
XLogP2.83
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126790537
3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126783309
1-(7-chloroquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 122048451
8-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 37054545
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
(E)-3-(7-chloroquinolin-2-yl)-N-methylprop-2-enamide
CID 110490314
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126786350
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 129009461) is 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2ccc3ccc(Cl)cc3n2)C1.
What is the InChIKey of 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FVQHPYAYQKSALU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-13-3-1-11-2-4-14(19-15(11)9-13)5-6-16(21)20-8-7-12(10-20)17(22)23/h1-6,9,12H,7-8,10H2,(H,22,23)/b6-5+.
What are the key properties of 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 330.77 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129009461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).