(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid

C11H15NO3 — CID 131247464

IUPAC(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1CC2CCCC2C1
InChIInChI=1S/C11H15NO3/c13-10(4-5-11(14)15)12-6-8-2-1-3-9(8)7-12/h4-5,8-9H,1-3,6-7H2,(H,14,15)/b5-4-
InChIKeyIQAJAAMPWZWNJY-PLNGDYQASA-N
MW209.24 g/mol
LogP0.89
Rot. Bonds2

About (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid

(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid (PubChem CID 131247464) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid
PubChem CID131247464
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1CC2CCCC2C1
InChIInChI=1S/C11H15NO3/c13-10(4-5-11(14)15)12-6-8-2-1-3-9(8)7-12/h4-5,8-9H,1-3,6-7H2,(H,14,15)/b5-4-
InChIKeyIQAJAAMPWZWNJY-PLNGDYQASA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid
CID 121202210
4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 3632735
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 140973095
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid
CID 115561076
(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129494795
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
(E)-4-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)-4-oxobut-2-enoic acid
CID 121204481
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carboxylic acid
CID 103979074
(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid
CID 43402234

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid (CID 131247464) is (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)N1CC2CCCC2C1.
What is the InChIKey of (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is IQAJAAMPWZWNJY-PLNGDYQASA-N. The full InChI is InChI=1S/C11H15NO3/c13-10(4-5-11(14)15)12-6-8-2-1-3-9(8)7-12/h4-5,8-9H,1-3,6-7H2,(H,14,15)/b5-4-.
What are the key properties of (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid?
(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 209.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 131247464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).