tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate

C20H34N2O3 — CID 135194479

IUPACtert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](C)(CC(C#N)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H34N2O3/c1-18(2,3)16(23)15(14-21)13-20(7)9-8-11-22(12-10-20)17(24)25-19(4,5)6/h15H,8-13H2,1-7H3/t15?,20-/m1/s1
InChIKeyCLYDQMLRSDMGPR-YQYDADCPSA-N
MW350.50 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate

tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate (PubChem CID 135194479) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate
PubChem CID135194479
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nametert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](C)(CC(C#N)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H34N2O3/c1-18(2,3)16(23)15(14-21)13-20(7)9-8-11-22(12-10-20)17(24)25-19(4,5)6/h15H,8-13H2,1-7H3/t15?,20-/m1/s1
InChIKeyCLYDQMLRSDMGPR-YQYDADCPSA-N
XLogP4.56
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.56
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-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl 4-(1-cyano-2-oxopropyl)-4-methylpiperidine-1-carboxylate
CID 118447523
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
CID 125452485
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate (CID 135194479) is tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](C)(CC(C#N)C(=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate?
The InChIKey is CLYDQMLRSDMGPR-YQYDADCPSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-18(2,3)16(23)15(14-21)13-20(7)9-8-11-22(12-10-20)17(24)25-19(4,5)6/h15H,8-13H2,1-7H3/t15?,20-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate?
tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(2-cyano-4,4-dimethyl-3-oxopentyl)-4-methylazepane-1-carboxylate is sourced from PubChem (CID 135194479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).