tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate

C12H21NO3 — CID 102134519

IUPACtert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC[C@@H](CO)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-5-4-6-10(8-13)9-14/h4-5,10,14H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyHLHOMNMZBQTYSX-SNVBAGLBSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds1

About tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate

tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 102134519) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID102134519
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC[C@@H](CO)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-5-4-6-10(8-13)9-14/h4-5,10,14H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyHLHOMNMZBQTYSX-SNVBAGLBSA-N
XLogP1.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 102134519) is tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is HLHOMNMZBQTYSX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-5-4-6-10(8-13)9-14/h4-5,10,14H,6-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 102134519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).