benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C16H19NO5 — CID 171558636

IUPACbenzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2CN(C(=O)OCc3ccccc3)CC(=O)[C@H]2O1
InChIInChI=1S/C16H19NO5/c1-16(2)21-13-9-17(8-12(18)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyUSFIYVFNXRESNF-UONOGXRCSA-N
MW305.33 g/mol
LogP1.73
Rot. Bonds2

About benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 171558636) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID171558636
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namebenzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2CN(C(=O)OCc3ccccc3)CC(=O)[C@H]2O1
InChIInChI=1S/C16H19NO5/c1-16(2)21-13-9-17(8-12(18)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyUSFIYVFNXRESNF-UONOGXRCSA-N
XLogP1.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-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)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 171558636) is benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC1(C)O[C@H]2CN(C(=O)OCc3ccccc3)CC(=O)[C@H]2O1.
What is the InChIKey of benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is USFIYVFNXRESNF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)21-13-9-17(8-12(18)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,13-14H,8-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 171558636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).