benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate

C16H21NO4 — CID 71305589

IUPACbenzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CC(CO)O[C@@H]2C1
InChIInChI=1S/C16H21NO4/c18-10-14-8-13-6-7-17(9-15(13)21-14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13-,14?,15+/m0/s1
InChIKeyZPFXZTFBMJAIIS-ZHDDOTHNSA-N
MW291.35 g/mol
LogP1.79
Rot. Bonds3

About benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate

benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate (PubChem CID 71305589) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
PubChem CID71305589
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CC(CO)O[C@@H]2C1
InChIInChI=1S/C16H21NO4/c18-10-14-8-13-6-7-17(9-15(13)21-14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13-,14?,15+/m0/s1
InChIKeyZPFXZTFBMJAIIS-ZHDDOTHNSA-N
XLogP1.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-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 benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate (CID 71305589) is benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2CC(CO)O[C@@H]2C1.
What is the InChIKey of benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate?
The InChIKey is ZPFXZTFBMJAIIS-ZHDDOTHNSA-N. The full InChI is InChI=1S/C16H21NO4/c18-10-14-8-13-6-7-17(9-15(13)21-14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13-,14?,15+/m0/s1.
What are the key properties of benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate?
benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 71305589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).