2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid

C15H16ClN3O4 — CID 173043110

IUPAC2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid
SMILESO=C(O)C=C(C(=O)O)C1C[C@H]2CNC[C@H]2N1c1ccc(Cl)nc1
InChIInChI=1S/C15H16ClN3O4/c16-13-2-1-9(6-18-13)19-11(3-8-5-17-7-12(8)19)10(15(22)23)4-14(20)21/h1-2,4,6,8,11-12,17H,3,5,7H2,(H,20,21)(H,22,23)/t8-,11?,12+/m0/s1
InChIKeyUHDCCRKVGONCIC-ZRPCIRFQSA-N
MW337.76 g/mol
LogP1.00
Rot. Bonds4

About 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid

2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid (PubChem CID 173043110) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid
PubChem CID173043110
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid
SMILESO=C(O)C=C(C(=O)O)C1C[C@H]2CNC[C@H]2N1c1ccc(Cl)nc1
InChIInChI=1S/C15H16ClN3O4/c16-13-2-1-9(6-18-13)19-11(3-8-5-17-7-12(8)19)10(15(22)23)4-14(20)21/h1-2,4,6,8,11-12,17H,3,5,7H2,(H,20,21)(H,22,23)/t8-,11?,12+/m0/s1
InChIKeyUHDCCRKVGONCIC-ZRPCIRFQSA-N
XLogP1.00
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid
CID 173015125
but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 173192131
7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647012
(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 57065167
3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 141075594
(6-chloro-3-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106950
(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137606
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
(3,4-dichlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595419
(4-chlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595523
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
1-(6-chloro-3-pyridinyl)-4-hydroxypyrrolidin-2-one
CID 168703439

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid?
The IUPAC name of 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid (CID 173043110) is 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid.
What is the SMILES notation for 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid?
The canonical SMILES for 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid is O=C(O)C=C(C(=O)O)C1C[C@H]2CNC[C@H]2N1c1ccc(Cl)nc1.
What is the InChIKey of 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid?
The InChIKey is UHDCCRKVGONCIC-ZRPCIRFQSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c16-13-2-1-9(6-18-13)19-11(3-8-5-17-7-12(8)19)10(15(22)23)4-14(20)21/h1-2,4,6,8,11-12,17H,3,5,7H2,(H,20,21)(H,22,23)/t8-,11?,12+/m0/s1.
What are the key properties of 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid?
2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid has a molecular weight of 337.76 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-2-yl]but-2-enedioic acid is sourced from PubChem (CID 173043110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).