(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

C17H27N3O4S — CID 57164787

IUPAC(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
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)C=CCNC3CC3)[C@H]12
InChIInChI=1S/C17H27N3O4S/c1-11(2)15-16-13(20(17(15)22)25(3,23)24)8-10-19(16)14(21)5-4-9-18-12-6-7-12/h4-5,11-13,15-16,18H,6-10H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyMWFUXOKATAAACM-IMJJTQAJSA-N
MW369.49 g/mol
LogP0.34
Rot. Bonds6

About (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

(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 (PubChem CID 57164787) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57164787
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name(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
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)C=CCNC3CC3)[C@H]12
InChIInChI=1S/C17H27N3O4S/c1-11(2)15-16-13(20(17(15)22)25(3,23)24)8-10-19(16)14(21)5-4-9-18-12-6-7-12/h4-5,11-13,15-16,18H,6-10H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyMWFUXOKATAAACM-IMJJTQAJSA-N
XLogP0.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)C=CCNC3CC3)[C@H]12.
What is the InChIKey of (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?
The InChIKey is MWFUXOKATAAACM-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-11(2)15-16-13(20(17(15)22)25(3,23)24)8-10-19(16)14(21)5-4-9-18-12-6-7-12/h4-5,11-13,15-16,18H,6-10H2,1-3H3/t13-,15+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.49 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57164787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).