tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

C19H23N3O3 — CID 138621853

IUPACtert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N2Cc3cc(C#N)ccc3C2=O)C1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)21-8-4-5-15(12-21)22-11-14-9-13(10-20)6-7-16(14)17(22)23/h6-7,9,15H,4-5,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyAMTGRXDKNPCJAC-HNNXBMFYSA-N
MW341.41 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (PubChem CID 138621853) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
PubChem CID138621853
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nametert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N2Cc3cc(C#N)ccc3C2=O)C1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)21-8-4-5-15(12-21)22-11-14-9-13(10-20)6-7-16(14)17(22)23/h6-7,9,15H,4-5,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyAMTGRXDKNPCJAC-HNNXBMFYSA-N
XLogP2.91
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 68951813
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
CID 138622089
tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 172592325
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114407
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 118364243
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (CID 138621853) is tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N2Cc3cc(C#N)ccc3C2=O)C1.
What is the InChIKey of tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is AMTGRXDKNPCJAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)25-18(24)21-8-4-5-15(12-21)22-11-14-9-13(10-20)6-7-16(14)17(22)23/h6-7,9,15H,4-5,8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138621853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).