(3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H19N3O4S — CID 133115785

IUPAC(3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H19N3O4S/c1-2-6-17-8-12-9-18(11-15(12,10-17)14(19)20)23(21,22)13-4-3-5-16-7-13/h2-5,7,12H,1,6,8-11H2,(H,19,20)/t12-,15-/m0/s1
InChIKeyKPUTUMPHVMUDAA-WFASDCNBSA-N
MW337.40 g/mol
LogP0.27
Rot. Bonds5

About (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133115785) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133115785
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H19N3O4S/c1-2-6-17-8-12-9-18(11-15(12,10-17)14(19)20)23(21,22)13-4-3-5-16-7-13/h2-5,7,12H,1,6,8-11H2,(H,19,20)/t12-,15-/m0/s1
InChIKeyKPUTUMPHVMUDAA-WFASDCNBSA-N
XLogP0.27
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72844384
(3aR,6aR)-5-methylsulfonyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72839036
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
4-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxylic acid
CID 63125638
2,2,6-trimethyl-4-pyridin-3-ylsulfonylmorpholine
CID 47429920
(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420503
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pent-4-enamide
CID 90521514
N,N-dimethyl-1-pyridin-3-ylsulfonylazetidine-3-carboxamide
CID 95815582
[(3S)-3-(cyclopropylmethyl)-1-pyridin-3-ylsulfonylpiperidin-3-yl]methanol
CID 97130526
(3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72872661

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133115785) is (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KPUTUMPHVMUDAA-WFASDCNBSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-6-17-8-12-9-18(11-15(12,10-17)14(19)20)23(21,22)13-4-3-5-16-7-13/h2-5,7,12H,1,6,8-11H2,(H,19,20)/t12-,15-/m0/s1.
What are the key properties of (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133115785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).