tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C14H25NO6 — CID 42598100

IUPACtert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@@H]1CO
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-9(17)11-10(8(15)7-16)19-14(4,5)20-11/h8-11,16-17H,6-7H2,1-5H3/t8-,9-,10+,11+/m0/s1
InChIKeyLMLLUFJCCUWEQE-UKKRHICBSA-N
MW303.36 g/mol
LogP0.48
Rot. Bonds1

About tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 42598100) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID42598100
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nametert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@@H]1CO
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-9(17)11-10(8(15)7-16)19-14(4,5)20-11/h8-11,16-17H,6-7H2,1-5H3/t8-,9-,10+,11+/m0/s1
InChIKeyLMLLUFJCCUWEQE-UKKRHICBSA-N
XLogP0.48
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 46900335
Glycosidase-IN-1
CID 15293848
(1R,5R,6R,7S,8aR)-6,7-dihydroxy-5-(hydroxymethyl)-1-pentylhexahydro-3H-oxazolo[3,4-a]pyridin-3-one
CID 168353676
tert-butyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 14890647
tert-butyl (3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766038
(3'aR,4S,7'S)-7'-hydroxy-2,2,3'-trimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766062
tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
CID 59903995
Tert-butyl 7-(hydroxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69585568
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-5-nonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 69766884
(3aR,4R,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 69923572
(3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 70252862
tert-butyl 7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 73191192

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 42598100) is tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-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 (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@@H]1CO.
What is the InChIKey of tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is LMLLUFJCCUWEQE-UKKRHICBSA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-9(17)11-10(8(15)7-16)19-14(4,5)20-11/h8-11,16-17H,6-7H2,1-5H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 42598100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).