(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C12H17N3O4S2 — CID 72863348

IUPAC(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(Cc3nccs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H17N3O4S2/c1-21(18,19)15-5-9-4-14(6-10-13-2-3-20-10)7-12(9,8-15)11(16)17/h2-3,9H,4-8H2,1H3,(H,16,17)/t9-,12-/m1/s1
InChIKeyDJHAPOLUVXZNTO-BXKDBHETSA-N
MW331.42 g/mol
LogP-0.08
Rot. Bonds4

About (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72863348) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72863348
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(Cc3nccs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H17N3O4S2/c1-21(18,19)15-5-9-4-14(6-10-13-2-3-20-10)7-12(9,8-15)11(16)17/h2-3,9H,4-8H2,1H3,(H,16,17)/t9-,12-/m1/s1
InChIKeyDJHAPOLUVXZNTO-BXKDBHETSA-N
XLogP-0.08
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72940483
(3aR,6aR)-5-methylsulfonyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72926836
(3aR,6aR)-2-[(2-amino-3-pyridinyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133121426
(3aS,6aS)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133133227
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72901130
(3aR,6aR)-2-(1-benzothiophen-3-ylmethyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908181
(3aR,8aR)-2-ethyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459676
(3aR,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72840768
(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72852406
(3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72924518
(3aR,6aR)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133115583
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72863348) is (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CS(=O)(=O)N1C[C@H]2CN(Cc3nccs3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DJHAPOLUVXZNTO-BXKDBHETSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-21(18,19)15-5-9-4-14(6-10-13-2-3-20-10)7-12(9,8-15)11(16)17/h2-3,9H,4-8H2,1H3,(H,16,17)/t9-,12-/m1/s1.
What are the key properties of (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72863348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).