butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate

C16H20ClN3O2 — CID 175854366

IUPACbutyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)(c2ccncc2Cl)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-3-10-22-15(21)20-8-5-16(12-18,6-9-20)13-4-7-19-11-14(13)17/h4,7,11H,2-3,5-6,8-10H2,1H3
InChIKeyGNTYOBHBXMCLHK-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.53
Rot. Bonds4

About butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate

butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate (PubChem CID 175854366) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate
PubChem CID175854366
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Namebutyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)(c2ccncc2Cl)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-3-10-22-15(21)20-8-5-16(12-18,6-9-20)13-4-7-19-11-14(13)17/h4,7,11H,2-3,5-6,8-10H2,1H3
InChIKeyGNTYOBHBXMCLHK-UHFFFAOYSA-N
XLogP3.53
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate (CID 175854366) is butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate is CCCCOC(=O)N1CCC(C#N)(c2ccncc2Cl)CC1.
What is the InChIKey of butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate?
The InChIKey is GNTYOBHBXMCLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-2-3-10-22-15(21)20-8-5-16(12-18,6-9-20)13-4-7-19-11-14(13)17/h4,7,11H,2-3,5-6,8-10H2,1H3.
What are the key properties of butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate?
butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-chloro-4-pyridinyl)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 175854366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).