tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate

C13H21N3O2 — CID 91097906

IUPACtert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(\CC#N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11(15)4-7-14/h10,15H,4-6,8-9H2,1-3H3/b15-11+
InChIKeySZRUAKPSXMYYFL-RVDMUPIBSA-N
MW251.33 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate

tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate (PubChem CID 91097906) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
PubChem CID91097906
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
SMILES[H]/N=C(\CC#N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11(15)4-7-14/h10,15H,4-6,8-9H2,1-3H3/b15-11+
InChIKeySZRUAKPSXMYYFL-RVDMUPIBSA-N
XLogP2.57
TPSA77.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
CID 90155873
tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
CID 91577025
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]oxypiperidine-1-carboxylate
CID 155751765
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 91351085
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 122145688
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate (CID 91097906) is tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate is [H]/N=C(\CC#N)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate?
The InChIKey is SZRUAKPSXMYYFL-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11(15)4-7-14/h10,15H,4-6,8-9H2,1-3H3/b15-11+.
What are the key properties of tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate?
tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 91097906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).