ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate

C12H20N2O2 — CID 15598963

IUPACethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCCC#N)C1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)11-6-5-9-14(10-11)8-4-3-7-13/h11H,2-6,8-10H2,1H3
InChIKeyUZRRLFXLFGOPLI-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.57
Rot. Bonds5

About ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate

ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate (PubChem CID 15598963) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
PubChem CID15598963
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCCC#N)C1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)11-6-5-9-14(10-11)8-4-3-7-13/h11H,2-6,8-10H2,1H3
InChIKeyUZRRLFXLFGOPLI-UHFFFAOYSA-N
XLogP1.57
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
CID 79038062
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-[4-(dimethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115538067
ethyl (3R)-1-[3-(dimethylamino)propyl]piperidine-3-carboxylate
CID 103785632
ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 46650338
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(3-azidopropyl)piperidine-3-carboxylate
CID 61396117
ethyl 1-(3-methylsulfonyloxypropyl)piperidine-3-carboxylate
CID 19261841
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate (CID 15598963) is ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCCC#N)C1.
What is the InChIKey of ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate?
The InChIKey is UZRRLFXLFGOPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-16-12(15)11-6-5-9-14(10-11)8-4-3-7-13/h11H,2-6,8-10H2,1H3.
What are the key properties of ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate?
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate is sourced from PubChem (CID 15598963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).