(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid

C14H17NO3 — CID 82523188

IUPAC(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid
SMILESCC(C)n1c2c(cc(/C=C/C(=O)O)c1=O)CCC2
InChIInChI=1S/C14H17NO3/c1-9(2)15-12-5-3-4-10(12)8-11(14(15)18)6-7-13(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)/b7-6+
InChIKeyDWXGHVYJMVJGGS-VOTSOKGWSA-N
MW247.29 g/mol
LogP2.02
Rot. Bonds3

About (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid

(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid (PubChem CID 82523188) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid
PubChem CID82523188
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid
SMILESCC(C)n1c2c(cc(/C=C/C(=O)O)c1=O)CCC2
InChIInChI=1S/C14H17NO3/c1-9(2)15-12-5-3-4-10(12)8-11(14(15)18)6-7-13(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)/b7-6+
InChIKeyDWXGHVYJMVJGGS-VOTSOKGWSA-N
XLogP2.02
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521986
(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid
CID 116985655
(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82522082
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144
3-(piperazine-1-carbonyl)-1-propan-2-yl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522490
3-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)prop-2-enoic acid
CID 67855991
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
methyl 6-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 10683917
1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
CID 83816824
3-acetyl-6-methyl-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521987
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191
(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521693

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid (CID 82523188) is (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid is CC(C)n1c2c(cc(/C=C/C(=O)O)c1=O)CCC2.
What is the InChIKey of (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid?
The InChIKey is DWXGHVYJMVJGGS-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)15-12-5-3-4-10(12)8-11(14(15)18)6-7-13(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid?
(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82523188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).