tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate

C14H26N2O5 — CID 171558099

IUPACtert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OC[C@H](N)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H26N2O5/c1-13(2,3)21-12(17)16-6-9-11-10(8(15)7-18-9)19-14(4,5)20-11/h8-11H,6-7,15H2,1-5H3,(H,16,17)/t8-,9+,10+,11-/m0/s1
InChIKeySNJLKQOUAFLOES-ZDCRXTMVSA-N
MW302.37 g/mol
LogP0.76
Rot. Bonds2

About tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate

tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate (PubChem CID 171558099) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
PubChem CID171558099
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Nametert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OC[C@H](N)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H26N2O5/c1-13(2,3)21-12(17)16-6-9-11-10(8(15)7-18-9)19-14(4,5)20-11/h8-11H,6-7,15H2,1-5H3,(H,16,17)/t8-,9+,10+,11-/m0/s1
InChIKeySNJLKQOUAFLOES-ZDCRXTMVSA-N
XLogP0.76
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate (CID 171558099) is tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1OC[C@H](N)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
The InChIKey is SNJLKQOUAFLOES-ZDCRXTMVSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-13(2,3)21-12(17)16-6-9-11-10(8(15)7-18-9)19-14(4,5)20-11/h8-11H,6-7,15H2,1-5H3,(H,16,17)/t8-,9+,10+,11-/m0/s1.
What are the key properties of tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate?
tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate has a molecular weight of 302.37 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3aS,4R,7S,7aR)-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate is sourced from PubChem (CID 171558099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).