tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate

C14H25NO5 — CID 12041130

IUPACtert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-8-6-7-9(16)11-10(8)18-14(4,5)19-11/h8-11,16H,6-7H2,1-5H3,(H,15,17)/t8-,9+,10+,11-/m1/s1
InChIKeyZSLNBYLLVULYHF-VPOLOUISSA-N
MW287.36 g/mol
LogP1.55
Rot. Bonds1

About tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate

tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate (PubChem CID 12041130) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate
PubChem CID12041130
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-8-6-7-9(16)11-10(8)18-14(4,5)19-11/h8-11,16H,6-7H2,1-5H3,(H,15,17)/t8-,9+,10+,11-/m1/s1
InChIKeyZSLNBYLLVULYHF-VPOLOUISSA-N
XLogP1.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate (CID 12041130) is tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
The InChIKey is ZSLNBYLLVULYHF-VPOLOUISSA-N. The full InChI is InChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-8-6-7-9(16)11-10(8)18-14(4,5)19-11/h8-11,16H,6-7H2,1-5H3,(H,15,17)/t8-,9+,10+,11-/m1/s1.
What are the key properties of tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate is sourced from PubChem (CID 12041130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).