tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate

C16H22Cl2N2O2 — CID 103648711

IUPACtert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-8-4-5-12(10-20)19-11-6-7-13(17)14(18)9-11/h6-7,9,12,19H,4-5,8,10H2,1-3H3
InChIKeyRFSJAWNRCLIYNM-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate

tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate (PubChem CID 103648711) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
PubChem CID103648711
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Nametert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-8-4-5-12(10-20)19-11-6-7-13(17)14(18)9-11/h6-7,9,12,19H,4-5,8,10H2,1-3H3
InChIKeyRFSJAWNRCLIYNM-UHFFFAOYSA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate (CID 103648711) is tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate?
The InChIKey is RFSJAWNRCLIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-8-4-5-12(10-20)19-11-6-7-13(17)14(18)9-11/h6-7,9,12,19H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate?
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate has a molecular weight of 345.27 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 103648711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).