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

C16H21NO4 — CID 59600139

IUPACbenzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2CCN(C(=O)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-13-8-9-17(10-14(13)21-16)15(18)19-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyMRCIZZOOZYFEIQ-UONOGXRCSA-N
MW291.35 g/mol
LogP2.55
Rot. Bonds2

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

benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 59600139) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID59600139
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@H]2CCN(C(=O)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-13-8-9-17(10-14(13)21-16)15(18)19-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyMRCIZZOOZYFEIQ-UONOGXRCSA-N
XLogP2.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 59600139) is benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC1(C)O[C@H]2CCN(C(=O)OCc3ccccc3)C[C@H]2O1.
What is the InChIKey of benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is MRCIZZOOZYFEIQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)20-13-8-9-17(10-14(13)21-16)15(18)19-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 59600139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).