[(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate

C17H31N3O6 — CID 70254691

IUPAC[(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1CO[C@@]2(CN3CCC(N)CC3)OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C17H31N3O6/c1-16(2)25-14-13(21)12(24-15(22)19(3)4)9-23-17(14,26-16)10-20-7-5-11(18)6-8-20/h11-14,21H,5-10,18H2,1-4H3/t12-,13-,14+,17+/m1/s1
InChIKeyJRGLBTGCBGUVRP-WVZRYYJFSA-N
MW373.45 g/mol
LogP-0.28
Rot. Bonds3

About [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate

[(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate (PubChem CID 70254691) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate
PubChem CID70254691
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Name[(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1CO[C@@]2(CN3CCC(N)CC3)OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C17H31N3O6/c1-16(2)25-14-13(21)12(24-15(22)19(3)4)9-23-17(14,26-16)10-20-7-5-11(18)6-8-20/h11-14,21H,5-10,18H2,1-4H3/t12-,13-,14+,17+/m1/s1
InChIKeyJRGLBTGCBGUVRP-WVZRYYJFSA-N
XLogP-0.28
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate (CID 70254691) is [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@H]1CO[C@@]2(CN3CCC(N)CC3)OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate?
The InChIKey is JRGLBTGCBGUVRP-WVZRYYJFSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-16(2)25-14-13(21)12(24-15(22)19(3)4)9-23-17(14,26-16)10-20-7-5-11(18)6-8-20/h11-14,21H,5-10,18H2,1-4H3/t12-,13-,14+,17+/m1/s1.
What are the key properties of [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate?
[(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate has a molecular weight of 373.45 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7R,7aS)-3a-[(4-aminopiperidin-1-yl)methyl]-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 70254691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).