tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate

C19H25ClN2O3 — CID 21078312

IUPACtert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2Cc3cc(Cl)ccc3C2=O)CC1
InChIInChI=1S/C19H25ClN2O3/c1-19(2,3)25-18(24)21-8-6-13(7-9-21)11-22-12-14-10-15(20)4-5-16(14)17(22)23/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyNELOJRGDHSXELZ-UHFFFAOYSA-N
MW364.87 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 21078312) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
PubChem CID21078312
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Nametert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2Cc3cc(Cl)ccc3C2=O)CC1
InChIInChI=1S/C19H25ClN2O3/c1-19(2,3)25-18(24)21-8-6-13(7-9-21)11-22-12-14-10-15(20)4-5-16(14)17(22)23/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyNELOJRGDHSXELZ-UHFFFAOYSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 68860787
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
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tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
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CID 58539966
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 121374265
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate (CID 21078312) is tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2Cc3cc(Cl)ccc3C2=O)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is NELOJRGDHSXELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-19(2,3)25-18(24)21-8-6-13(7-9-21)11-22-12-14-10-15(20)4-5-16(14)17(22)23/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 364.87 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 21078312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).