methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate

C15H23NO4 — CID 122139655

IUPACmethyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate
SMILESCOC(=O)[C@@]12CCOC[C@@H]1CN(CC1CCC=CO1)C2
InChIInChI=1S/C15H23NO4/c1-18-14(17)15-5-7-19-10-12(15)8-16(11-15)9-13-4-2-3-6-20-13/h3,6,12-13H,2,4-5,7-11H2,1H3/t12-,13?,15+/m0/s1
InChIKeyNSIQDNNPLNRRRF-RMTCENKZSA-N
MW281.35 g/mol
LogP1.19
Rot. Bonds3

About methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate

methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate (PubChem CID 122139655) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate
PubChem CID122139655
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate
SMILESCOC(=O)[C@@]12CCOC[C@@H]1CN(CC1CCC=CO1)C2
InChIInChI=1S/C15H23NO4/c1-18-14(17)15-5-7-19-10-12(15)8-16(11-15)9-13-4-2-3-6-20-13/h3,6,12-13H,2,4-5,7-11H2,1H3/t12-,13?,15+/m0/s1
InChIKeyNSIQDNNPLNRRRF-RMTCENKZSA-N
XLogP1.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate 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 methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate (CID 122139655) is methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate is COC(=O)[C@@]12CCOC[C@@H]1CN(CC1CCC=CO1)C2.
What is the InChIKey of methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate?
The InChIKey is NSIQDNNPLNRRRF-RMTCENKZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-18-14(17)15-5-7-19-10-12(15)8-16(11-15)9-13-4-2-3-6-20-13/h3,6,12-13H,2,4-5,7-11H2,1H3/t12-,13?,15+/m0/s1.
What are the key properties of methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate?
methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2-(3,4-dihydro-2H-pyran-2-ylmethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylate is sourced from PubChem (CID 122139655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).