tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate

C17H21ClN2O2 — CID 170718458

IUPACtert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)20-9-5-4-6-15(20)12-7-8-13(11-19)14(18)10-12/h7-8,10,15H,4-6,9H2,1-3H3
InChIKeyMXXOZNNQYAJDHZ-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.67
Rot. Bonds1

About tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate

tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate (PubChem CID 170718458) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
PubChem CID170718458
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Nametert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)20-9-5-4-6-15(20)12-7-8-13(11-19)14(18)10-12/h7-8,10,15H,4-6,9H2,1-3H3
InChIKeyMXXOZNNQYAJDHZ-UHFFFAOYSA-N
XLogP4.67
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 69024324
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
CID 125003137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate (CID 170718458) is tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate?
The InChIKey is MXXOZNNQYAJDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)20-9-5-4-6-15(20)12-7-8-13(11-19)14(18)10-12/h7-8,10,15H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate?
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate has a molecular weight of 320.82 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 170718458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).