(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H19ClN2O5S — CID 72857411

IUPAC(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(S(=O)(=O)Cc3ccccc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19ClN2O5S/c1-11(20)18-6-13-7-19(10-16(13,9-18)15(21)22)25(23,24)8-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyUHDZUINFOTZDMX-BBRMVZONSA-N
MW386.86 g/mol
LogP1.03
Rot. Bonds4

About (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72857411) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72857411
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(S(=O)(=O)Cc3ccccc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19ClN2O5S/c1-11(20)18-6-13-7-19(10-16(13,9-18)15(21)22)25(23,24)8-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyUHDZUINFOTZDMX-BBRMVZONSA-N
XLogP1.03
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867919
1-[(2-chlorophenyl)methylsulfonyl]-3,5-dimethylpiperidine
CID 17257572
(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72845398
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 110394038
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72855668
1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
CID 72717812
(2S)-1,4-bis[(2-chlorophenyl)methylsulfonyl]-2-methylpiperazine
CID 41301352
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 121499061
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
1-[(2-chlorophenyl)methylsulfonyl]-N,N-dimethylpiperidin-4-amine
CID 110868589

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72857411) is (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(S(=O)(=O)Cc3ccccc3Cl)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UHDZUINFOTZDMX-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c1-11(20)18-6-13-7-19(10-16(13,9-18)15(21)22)25(23,24)8-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H,21,22)/t13-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 386.86 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72857411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).