tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile

C19H27ClN2O2 — CID 174799119

IUPACtert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile
SMILESCC(C)(C)OC=O.N#CCCC1(c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C14H17ClN2.C5H10O2/c15-13-4-2-12(3-5-13)14(6-1-9-16)7-10-17-11-8-14;1-5(2,3)7-4-6/h2-5,17H,1,6-8,10-11H2;4H,1-3H3
InChIKeyPZNFRMXCLJFSNM-UHFFFAOYSA-N
MW350.89 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile

tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile (PubChem CID 174799119) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile.

Molecular Properties

Compound Nametert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile
PubChem CID174799119
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Nametert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile
SMILESCC(C)(C)OC=O.N#CCCC1(c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C14H17ClN2.C5H10O2/c15-13-4-2-12(3-5-13)14(6-1-9-16)7-10-17-11-8-14;1-5(2,3)7-4-6/h2-5,17H,1,6-8,10-11H2;4H,1-3H3
InChIKeyPZNFRMXCLJFSNM-UHFFFAOYSA-N
XLogP4.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate
CID 49760270
tert-Butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate
CID 49760302
1,1-Dimethylethyl 4-(4-chloro-2-fluorophenyl)-4-cyano-1-piperidinecarboxylate
CID 46240140
Tert-butyl 4-(4-chloro-3-fluorophenyl)-4-cyanopiperidine-1-carboxylate
CID 66618032
Tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 68677701
Tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate
CID 114280463
Tert-butyl 4-[(4-chloro-3-fluorophenyl)methyl]-4-cyanopiperidine-1-carboxylate
CID 114280465
Tert-butyl 3-[(4-chloro-2-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate
CID 114280680
Tert-butyl 3-[(4-chloro-3-fluorophenyl)methyl]-3-cyanopiperidine-1-carboxylate
CID 114280682
Tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl N-[3-[4-(2-chlorophenyl)-4-cyanopiperidin-1-yl]propyl]carbamate
CID 21712245
Tert-butyl 4-(2-chlorophenyl)-4-cyanopiperidine-1-carboxylate
CID 21712251

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile?
The IUPAC name of tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile (CID 174799119) is tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile.
What is the SMILES notation for tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile?
The canonical SMILES for tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile is CC(C)(C)OC=O.N#CCCC1(c2ccc(Cl)cc2)CCNCC1.
What is the InChIKey of tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile?
The InChIKey is PZNFRMXCLJFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2.C5H10O2/c15-13-4-2-12(3-5-13)14(6-1-9-16)7-10-17-11-8-14;1-5(2,3)7-4-6/h2-5,17H,1,6-8,10-11H2;4H,1-3H3.
What are the key properties of tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile?
tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile has a molecular weight of 350.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile is sourced from PubChem (CID 174799119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).