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

C15H27NO6 — CID 11012565

IUPACtert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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]1CCO
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16-8-10(18)12-11(9(16)6-7-17)20-15(4,5)21-12/h9-12,17-18H,6-8H2,1-5H3/t9-,10-,11+,12-/m1/s1
InChIKeyJWMNSVNULSZZOV-WISYIIOYSA-N
MW317.38 g/mol
LogP0.87
Rot. Bonds2

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

tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11012565) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID11012565
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Nametert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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]1CCO
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16-8-10(18)12-11(9(16)6-7-17)20-15(4,5)21-12/h9-12,17-18H,6-8H2,1-5H3/t9-,10-,11+,12-/m1/s1
InChIKeyJWMNSVNULSZZOV-WISYIIOYSA-N
XLogP0.87
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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

(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
(5R,6S,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 117906903
[(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
CID 11481918
(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
CID 25112855
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
(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 135041943
(1R,5R,6R,7S,8aR)-6,7-dihydroxy-5-(hydroxymethyl)-1-pentylhexahydro-3H-oxazolo[3,4-a]pyridin-3-one
CID 168353676
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-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 (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 11012565) is tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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,7aR)-7-hydroxy-4-(2-hydroxyethyl)-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]1CCO.
What is the InChIKey of tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is JWMNSVNULSZZOV-WISYIIOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)22-13(19)16-8-10(18)12-11(9(16)6-7-17)20-15(4,5)21-12/h9-12,17-18H,6-8H2,1-5H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11012565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).