(3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C19H29N3O4 — CID 146119905

IUPAC(3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H]3[C@H](OCC4CC4)C(=O)N(C)[C@@H]3C2)CC1
InChIInChI=1S/C19H29N3O4/c1-12(23)21-7-5-14(6-8-21)18(24)22-9-15-16(10-22)20(2)19(25)17(15)26-11-13-3-4-13/h13-17H,3-11H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyYNVKNOIBAVYNHT-BBWFWOEESA-N
MW363.46 g/mol
LogP0.34
Rot. Bonds4

About (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119905) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119905
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H]3[C@H](OCC4CC4)C(=O)N(C)[C@@H]3C2)CC1
InChIInChI=1S/C19H29N3O4/c1-12(23)21-7-5-14(6-8-21)18(24)22-9-15-16(10-22)20(2)19(25)17(15)26-11-13-3-4-13/h13-17H,3-11H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyYNVKNOIBAVYNHT-BBWFWOEESA-N
XLogP0.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119905) is (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CC(=O)N1CCC(C(=O)N2C[C@@H]3[C@H](OCC4CC4)C(=O)N(C)[C@@H]3C2)CC1.
What is the InChIKey of (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is YNVKNOIBAVYNHT-BBWFWOEESA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(23)21-7-5-14(6-8-21)18(24)22-9-15-16(10-22)20(2)19(25)17(15)26-11-13-3-4-13/h13-17H,3-11H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 363.46 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(1-acetylpiperidine-4-carbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).