(3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C18H25N3O3 — CID 97408114

IUPAC(3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cccc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CCOCC1
InChIInChI=1S/C18H25N3O3/c1-19-7-2-3-15(19)18(23)20-8-4-14-16(20)11-17(22)21(14)12-13-5-9-24-10-6-13/h2-3,7,13-14,16H,4-6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyCBLRPJAUJVJAME-ZBFHGGJFSA-N
MW331.42 g/mol
LogP1.27
Rot. Bonds3

About (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97408114) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97408114
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cccc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CCOCC1
InChIInChI=1S/C18H25N3O3/c1-19-7-2-3-15(19)18(23)20-8-4-14-16(20)11-17(22)21(14)12-13-5-9-24-10-6-13/h2-3,7,13-14,16H,4-6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyCBLRPJAUJVJAME-ZBFHGGJFSA-N
XLogP1.27
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97408114) is (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cn1cccc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2CC1CCOCC1.
What is the InChIKey of (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is CBLRPJAUJVJAME-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-19-7-2-3-15(19)18(23)20-8-4-14-16(20)11-17(22)21(14)12-13-5-9-24-10-6-13/h2-3,7,13-14,16H,4-6,8-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 331.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(1-methylpyrrole-2-carbonyl)-4-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97408114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).