(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H22N4O3S — CID 72882280

IUPAC(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nnc(N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)s1
InChIInChI=1S/C16H22N4O3S/c1-2-12-17-18-15(24-12)20-7-11-6-19(13(21)10-4-3-5-10)8-16(11,9-20)14(22)23/h10-11H,2-9H2,1H3,(H,22,23)/t11-,16-/m1/s1
InChIKeyFMLMFZYNDXPIFB-BDJLRTHQSA-N
MW350.44 g/mol
LogP1.25
Rot. Bonds4

About (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72882280) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72882280
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nnc(N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)s1
InChIInChI=1S/C16H22N4O3S/c1-2-12-17-18-15(24-12)20-7-11-6-19(13(21)10-4-3-5-10)8-16(11,9-20)14(22)23/h10-11H,2-9H2,1H3,(H,22,23)/t11-,16-/m1/s1
InChIKeyFMLMFZYNDXPIFB-BDJLRTHQSA-N
XLogP1.25
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72851970
(3aS,6aS)-5-methylsulfonyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133123506
(3aR,6aR)-2-(oxan-4-yl)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72868085
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72842825
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133128101
(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
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72876852
(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133134752
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867181
(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72882280) is (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1nnc(N2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)s1.
What is the InChIKey of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FMLMFZYNDXPIFB-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-2-12-17-18-15(24-12)20-7-11-6-19(13(21)10-4-3-5-10)8-16(11,9-20)14(22)23/h10-11H,2-9H2,1H3,(H,22,23)/t11-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72882280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).