butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate

C13H21N3O3 — CID 108558979

IUPACbutyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(NC(=O)CC#N)CC1
InChIInChI=1S/C13H21N3O3/c1-2-3-10-19-13(18)16-8-5-11(6-9-16)15-12(17)4-7-14/h11H,2-6,8-10H2,1H3,(H,15,17)
InChIKeyOWDSSCXPHQMLMB-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.42
Rot. Bonds5

About butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate

butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate (PubChem CID 108558979) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
PubChem CID108558979
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namebutyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(NC(=O)CC#N)CC1
InChIInChI=1S/C13H21N3O3/c1-2-3-10-19-13(18)16-8-5-11(6-9-16)15-12(17)4-7-14/h11H,2-6,8-10H2,1H3,(H,15,17)
InChIKeyOWDSSCXPHQMLMB-UHFFFAOYSA-N
XLogP1.42
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148
butyl 4-(pyridine-4-carbonylamino)piperidine-1-carboxylate
CID 108562444
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[(3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559738
butyl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561476
butyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559396
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445
butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256
butyl 4-[(3,4,5-trimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559323
butyl 4-[[2-(4-propylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108560933

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate (CID 108558979) is butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(NC(=O)CC#N)CC1.
What is the InChIKey of butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate?
The InChIKey is OWDSSCXPHQMLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-3-10-19-13(18)16-8-5-11(6-9-16)15-12(17)4-7-14/h11H,2-6,8-10H2,1H3,(H,15,17).
What are the key properties of butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate?
butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 108558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).