tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate

C15H21N3O3 — CID 93481128

IUPACtert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
SMILESCOC(=C(C#N)C#N)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-7-5-6-11(10-18)13(20-4)12(8-16)9-17/h11H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyACICDBSAKSTXJP-NSHDSACASA-N
MW291.35 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate (PubChem CID 93481128) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
PubChem CID93481128
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
SMILESCOC(=C(C#N)C#N)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-7-5-6-11(10-18)13(20-4)12(8-16)9-17/h11H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyACICDBSAKSTXJP-NSHDSACASA-N
XLogP2.58
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid
CID 87886377
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
CID 94365140
tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate
CID 53485471
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl 2-(2,2-dicyano-1-methoxyethenyl)morpholine-4-carboxylate
CID 178068955
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl 3-iodoazocane-1-carboxylate
CID 170622521
methylidene-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-3-oxopropanoyl]oxidanium
CID 58853396
potassium methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]azanide
CID 142544940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate (CID 93481128) is tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate is COC(=C(C#N)C#N)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate?
The InChIKey is ACICDBSAKSTXJP-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-7-5-6-11(10-18)13(20-4)12(8-16)9-17/h11H,5-7,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate is sourced from PubChem (CID 93481128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).