(3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H20N2O2S — CID 155872621

IUPAC(3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1csc(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)c1
InChIInChI=1S/C16H20N2O2S/c1-10-4-14(21-9-10)16(20)18-7-12-6-17(5-11-2-3-11)15(19)13(12)8-18/h4,9,11-13H,2-3,5-8H2,1H3/t12-,13+/m1/s1
InChIKeyOZOMOOJZFSHPEU-OLZOCXBDSA-N
MW304.41 g/mol
LogP2.00
Rot. Bonds3

About (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 155872621) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID155872621
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1csc(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)c1
InChIInChI=1S/C16H20N2O2S/c1-10-4-14(21-9-10)16(20)18-7-12-6-17(5-11-2-3-11)15(19)13(12)8-18/h4,9,11-13H,2-3,5-8H2,1H3/t12-,13+/m1/s1
InChIKeyOZOMOOJZFSHPEU-OLZOCXBDSA-N
XLogP2.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-5-(cyclopropylmethyl)-2-(2,4-dimethoxybenzoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155876393
[3-(methoxymethyl)piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 52992866
(3-cyclohexylsulfonylazetidin-1-yl)-(4-methylthiophen-2-yl)methanone
CID 71809293
(5aR,9aR)-8-(4-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 131687966
[(3R)-3-methylsulfonylpyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 97414872
5-(cyclopropylmethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683122
(4-methylthiophen-2-yl)-[(3S)-3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 124950556
(3aS,6aS)-2-(1-methylpyrazole-4-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124816169
(4-methylthiophen-2-yl)-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125024129
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805538
(4-methylthiophen-2-yl)-[3-(pyridazin-3-ylamino)azetidin-1-yl]methanone
CID 126853351
(3aS,6aR)-5-(cyclopropylmethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124816637

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 155872621) is (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1csc(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)c1.
What is the InChIKey of (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is OZOMOOJZFSHPEU-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-4-14(21-9-10)16(20)18-7-12-6-17(5-11-2-3-11)15(19)13(12)8-18/h4,9,11-13H,2-3,5-8H2,1H3/t12-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 304.41 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 155872621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).