(3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C11H21N3O2 — CID 154844880

IUPAC(3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCNCCNC(=O)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C11H21N3O2/c1-12-3-4-14-10(15)11-7-13-6-9(11)2-5-16-8-11/h9,12-13H,2-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyAFNNYOITNMCZFL-KOLCDFICSA-N
MW227.31 g/mol
LogP-1.05
Rot. Bonds4

About (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 154844880) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID154844880
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCNCCNC(=O)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C11H21N3O2/c1-12-3-4-14-10(15)11-7-13-6-9(11)2-5-16-8-11/h9,12-13H,2-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyAFNNYOITNMCZFL-KOLCDFICSA-N
XLogP-1.05
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide 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 (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 154844880) is (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is CNCCNC(=O)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is AFNNYOITNMCZFL-KOLCDFICSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-12-3-4-14-10(15)11-7-13-6-9(11)2-5-16-8-11/h9,12-13H,2-8H2,1H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 227.31 g/mol, XLogP of -1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[2-(methylamino)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 154844880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).