tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate

C17H22ClN3O2 — CID 103750128

IUPACtert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-4-5-13(11-21)20-15-9-12(10-19)6-7-14(15)18/h6-7,9,13,20H,4-5,8,11H2,1-3H3
InChIKeyZJTARWLIDPBSTJ-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate

tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate (PubChem CID 103750128) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
PubChem CID103750128
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nametert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-4-5-13(11-21)20-15-9-12(10-19)6-7-14(15)18/h6-7,9,13,20H,4-5,8,11H2,1-3H3
InChIKeyZJTARWLIDPBSTJ-UHFFFAOYSA-N
XLogP4.02
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
CID 103759680
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate (CID 103750128) is tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cc(C#N)ccc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
The InChIKey is ZJTARWLIDPBSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-4-5-13(11-21)20-15-9-12(10-19)6-7-14(15)18/h6-7,9,13,20H,4-5,8,11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate?
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 103750128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).