tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C20H35NO7 — CID 11418188

IUPACtert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](COC(=O)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-18(2,3)16(22)25-11-12-10-21(17(23)28-19(4,5)6)15(24-9)14-13(12)26-20(7,8)27-14/h12-15H,10-11H2,1-9H3/t12-,13+,14+,15-/m1/s1
InChIKeyBBTJIGRHZHQXNW-CBBWQLFWSA-N
MW401.50 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11418188) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID11418188
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Nametert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](COC(=O)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-18(2,3)16(22)25-11-12-10-21(17(23)28-19(4,5)6)15(24-9)14-13(12)26-20(7,8)27-14/h12-15H,10-11H2,1-9H3/t12-,13+,14+,15-/m1/s1
InChIKeyBBTJIGRHZHQXNW-CBBWQLFWSA-N
XLogP2.94
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[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

Related Compounds

tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 10923727
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidine-1-carboxylate
CID 68813626
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl 2-methoxy-3-methylpiperazine-1-carboxylate
CID 23078616
tert-butyl (5S)-5-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate
CID 155291086
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10252891
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 11418188) is tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](COC(=O)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is BBTJIGRHZHQXNW-CBBWQLFWSA-N. The full InChI is InChI=1S/C20H35NO7/c1-18(2,3)16(22)25-11-12-10-21(17(23)28-19(4,5)6)15(24-9)14-13(12)26-20(7,8)27-14/h12-15H,10-11H2,1-9H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11418188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).