4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one

C13H21N3O3 — CID 138010076

IUPAC4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1=O
InChIInChI=1S/C13H21N3O3/c1-15-3-4-16(7-11(15)17)12(18)13-8-14-6-10(13)2-5-19-9-13/h10,14H,2-9H2,1H3/t10-,13+/m1/s1
InChIKeyKEFULBKXGTVGSY-MFKMUULPSA-N
MW267.33 g/mol
LogP-1.09
Rot. Bonds1

About 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one

4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one (PubChem CID 138010076) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one
PubChem CID138010076
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1=O
InChIInChI=1S/C13H21N3O3/c1-15-3-4-16(7-11(15)17)12(18)13-8-14-6-10(13)2-5-19-9-13/h10,14H,2-9H2,1H3/t10-,13+/m1/s1
InChIKeyKEFULBKXGTVGSY-MFKMUULPSA-N
XLogP-1.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one (CID 138010076) is 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1=O.
What is the InChIKey of 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one?
The InChIKey is KEFULBKXGTVGSY-MFKMUULPSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-15-3-4-16(7-11(15)17)12(18)13-8-14-6-10(13)2-5-19-9-13/h10,14H,2-9H2,1H3/t10-,13+/m1/s1.
What are the key properties of 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one?
4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one has a molecular weight of 267.33 g/mol, XLogP of -1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 138010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).