tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate

C11H19NO4 — CID 118230401

IUPACtert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C=C[C@@H](O)C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-8(13)4-5-9(14)7-12/h4-5,8-9,13-14H,6-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyLWROFLQCAATWMD-RKDXNWHRSA-N
MW229.28 g/mol
LogP0.52
Rot. Bonds

About tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 118230401) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID118230401
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C=C[C@@H](O)C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-8(13)4-5-9(14)7-12/h4-5,8-9,13-14H,6-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyLWROFLQCAATWMD-RKDXNWHRSA-N
XLogP0.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 118230401) is tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C=C[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is LWROFLQCAATWMD-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-8(13)4-5-9(14)7-12/h4-5,8-9,13-14H,6-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R)-3,6-dihydroxy-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 118230401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).