tert-butyl 4-cyano-3-oxoazepane-1-carboxylate

C12H18N2O3 — CID 166712780

IUPACtert-butyl 4-cyano-3-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#N)C(=O)C1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-6-4-5-9(7-13)10(15)8-14/h9H,4-6,8H2,1-3H3
InChIKeyGHLRPZPNLXRGSG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.73
Rot. Bonds

About tert-butyl 4-cyano-3-oxoazepane-1-carboxylate

tert-butyl 4-cyano-3-oxoazepane-1-carboxylate (PubChem CID 166712780) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 4-cyano-3-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-3-oxoazepane-1-carboxylate
PubChem CID166712780
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 4-cyano-3-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C#N)C(=O)C1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-6-4-5-9(7-13)10(15)8-14/h9H,4-6,8H2,1-3H3
InChIKeyGHLRPZPNLXRGSG-UHFFFAOYSA-N
XLogP1.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate
CID 71813991
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
CID 130156507
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 18456551
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-3-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-3-oxoazepane-1-carboxylate (CID 166712780) is tert-butyl 4-cyano-3-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-3-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-3-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C#N)C(=O)C1.
What is the InChIKey of tert-butyl 4-cyano-3-oxoazepane-1-carboxylate?
The InChIKey is GHLRPZPNLXRGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-6-4-5-9(7-13)10(15)8-14/h9H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 4-cyano-3-oxoazepane-1-carboxylate?
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-3-oxoazepane-1-carboxylate is sourced from PubChem (CID 166712780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).