tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate

C19H26ClNO3 — CID 176939974

IUPACtert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate
SMILESC=C(OC)c1ccc(C2CCCCN2C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C19H26ClNO3/c1-13(23-5)14-9-10-15(16(20)12-14)17-8-6-7-11-21(17)18(22)24-19(2,3)4/h9-10,12,17H,1,6-8,11H2,2-5H3
InChIKeyKIIPUWFGBTXKKX-UHFFFAOYSA-N
MW351.87 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate

tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate (PubChem CID 176939974) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate
PubChem CID176939974
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate
SMILESC=C(OC)c1ccc(C2CCCCN2C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C19H26ClNO3/c1-13(23-5)14-9-10-15(16(20)12-14)17-8-6-7-11-21(17)18(22)24-19(2,3)4/h9-10,12,17H,1,6-8,11H2,2-5H3
InChIKeyKIIPUWFGBTXKKX-UHFFFAOYSA-N
XLogP5.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.87
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 82279498
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CID 124634924
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 69334627
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
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tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
CID 125003137
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate (CID 176939974) is tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate is C=C(OC)c1ccc(C2CCCCN2C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate?
The InChIKey is KIIPUWFGBTXKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-13(23-5)14-9-10-15(16(20)12-14)17-8-6-7-11-21(17)18(22)24-19(2,3)4/h9-10,12,17H,1,6-8,11H2,2-5H3.
What are the key properties of tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate?
tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 351.87 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 176939974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).