azepan-3-one;tert-butyl formate

C11H21NO3 — CID 158044992

IUPACazepan-3-one;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C1CCCCNC1
InChIInChI=1S/C6H11NO.C5H10O2/c8-6-3-1-2-4-7-5-6;1-5(2,3)7-4-6/h7H,1-5H2;4H,1-3H3
InChIKeyFIUMWZIQALMRIF-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.29
Rot. Bonds1

About azepan-3-one;tert-butyl formate

azepan-3-one;tert-butyl formate (PubChem CID 158044992) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is azepan-3-one;tert-butyl formate.

Molecular Properties

Compound Nameazepan-3-one;tert-butyl formate
PubChem CID158044992
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nameazepan-3-one;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C1CCCCNC1
InChIInChI=1S/C6H11NO.C5H10O2/c8-6-3-1-2-4-7-5-6;1-5(2,3)7-4-6/h7H,1-5H2;4H,1-3H3
InChIKeyFIUMWZIQALMRIF-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one
CID 157053051
tert-butyl formate;3-methylidenepyrrolidine
CID 160570401
tert-butyl formate;piperazine
CID 159581918
tert-butyl formate;cyclononane
CID 174460222
piperidin-3-one;hydrate;hydrobromide
CID 139881606
tert-butyl formate;(3R)-piperidin-3-ol
CID 158926595
tert-butyl formate;2-methylpiperidin-4-one
CID 158709140
tert-butyl formate;pyridine;pyrrolidine
CID 175607209
5-bromoazepan-4-one;tert-butyl formate
CID 159951775
tert-butyl formate;ethane
CID 175326717
tert-butyl formate;2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetonitrile
CID 174627833
tert-butyl formate;4-(dimethylaminomethylidene)pyrrolidin-3-one
CID 174594838

Frequently Asked Questions

What is the IUPAC name of azepan-3-one;tert-butyl formate?
The IUPAC name of azepan-3-one;tert-butyl formate (CID 158044992) is azepan-3-one;tert-butyl formate.
What is the SMILES notation for azepan-3-one;tert-butyl formate?
The canonical SMILES for azepan-3-one;tert-butyl formate is CC(C)(C)OC=O.O=C1CCCCNC1.
What is the InChIKey of azepan-3-one;tert-butyl formate?
The InChIKey is FIUMWZIQALMRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C5H10O2/c8-6-3-1-2-4-7-5-6;1-5(2,3)7-4-6/h7H,1-5H2;4H,1-3H3.
What are the key properties of azepan-3-one;tert-butyl formate?
azepan-3-one;tert-butyl formate has a molecular weight of 215.29 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-3-one;tert-butyl formate is sourced from PubChem (CID 158044992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).