tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate

C20H26N4O3 — CID 118364243

IUPACtert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2Cc3cc(C#N)ccc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O3/c1-13-9-22-16(12-24(13)19(26)27-20(2,3)4)11-23-10-15-7-14(8-21)5-6-17(15)18(23)25/h5-7,13,16,22H,9-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyAZGGQJCGVAUCOP-CJNGLKHVSA-N
MW370.45 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118364243) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID118364243
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2Cc3cc(C#N)ccc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O3/c1-13-9-22-16(12-24(13)19(26)27-20(2,3)4)11-23-10-15-7-14(8-21)5-6-17(15)18(23)25/h5-7,13,16,22H,9-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyAZGGQJCGVAUCOP-CJNGLKHVSA-N
XLogP2.11
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl (2R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 175579571
tert-butyl 2-methyl-5-propylpiperazine-1-carboxylate
CID 134791338
tert-butyl 5-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 123813645
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
CID 172908127
2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
CID 154957532
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 118364243) is tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN[C@@H](CN2Cc3cc(C#N)ccc3C2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is AZGGQJCGVAUCOP-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-9-22-16(12-24(13)19(26)27-20(2,3)4)11-23-10-15-7-14(8-21)5-6-17(15)18(23)25/h5-7,13,16,22H,9-12H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118364243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).