tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate

C17H21Cl2NO3 — CID 87531508

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H21Cl2NO3/c1-16(2,3)23-15(22)20-8-4-7-17(10-20,11-21)12-5-6-13(18)14(19)9-12/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyGCFFCCTUFICHHJ-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate (PubChem CID 87531508) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
PubChem CID87531508
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H21Cl2NO3/c1-16(2,3)23-15(22)20-8-4-7-17(10-20,11-21)12-5-6-13(18)14(19)9-12/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyGCFFCCTUFICHHJ-UHFFFAOYSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 10674524
tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
CID 156723494
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate (CID 87531508) is tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C=O)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate?
The InChIKey is GCFFCCTUFICHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-16(2,3)23-15(22)20-8-4-7-17(10-20,11-21)12-5-6-13(18)14(19)9-12/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate has a molecular weight of 358.27 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate is sourced from PubChem (CID 87531508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).