(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C14H22N2O4S — CID 54323399

IUPAC(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC=CC(=O)N1CC[C@H]2[C@H]1[C@@H](CCC)C(=O)N2S(C)(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-4-6-10-13-11(16(14(10)18)21(3,19)20)8-9-15(13)12(17)7-5-2/h5,7,10-11,13H,4,6,8-9H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeySTFOZMQKSKOXBE-NTZNESFSSA-N
MW314.41 g/mol
LogP0.75
Rot. Bonds4

About (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 54323399) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID54323399
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC=CC(=O)N1CC[C@H]2[C@H]1[C@@H](CCC)C(=O)N2S(C)(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-4-6-10-13-11(16(14(10)18)21(3,19)20)8-9-15(13)12(17)7-5-2/h5,7,10-11,13H,4,6,8-9H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeySTFOZMQKSKOXBE-NTZNESFSSA-N
XLogP0.75
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate
CID 54432169
N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 18395739
4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde
CID 18395940
(3aS,6R,6aR)-4-methylsulfonyl-6-propyl-1-(4-pyrrolidin-1-ylbutanoyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 18395803
(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395691
(3aS,6R,6aR)-1-[6-(azetidin-1-yl)hexanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395910
(3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395833
(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395722
(3aS,6R,6aR)-1-[4-(cyclopropylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 57164787
methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate
CID 57114835
(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride
CID 70083250
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 140994862

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 54323399) is (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC=CC(=O)N1CC[C@H]2[C@H]1[C@@H](CCC)C(=O)N2S(C)(=O)=O.
What is the InChIKey of (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is STFOZMQKSKOXBE-NTZNESFSSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-6-10-13-11(16(14(10)18)21(3,19)20)8-9-15(13)12(17)7-5-2/h5,7,10-11,13H,4,6,8-9H2,1-3H3/t10-,11+,13-/m1/s1.
What are the key properties of (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 314.41 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 54323399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).