tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C16H25N3O3 — CID 70014824

IUPACtert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC=CC1C#N)C(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-15(2,3)12(18-14(21)22-16(4,5)6)13(20)19-9-7-8-11(19)10-17/h7-8,11-12H,9H2,1-6H3,(H,18,21)
InChIKeyZBHMXONIPXBXJO-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70014824) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID70014824
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC=CC1C#N)C(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-15(2,3)12(18-14(21)22-16(4,5)6)13(20)19-9-7-8-11(19)10-17/h7-8,11-12H,9H2,1-6H3,(H,18,21)
InChIKeyZBHMXONIPXBXJO-UHFFFAOYSA-N
XLogP2.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
CID 174773944
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129019289
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
tert-butyl N-[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70254788
(1S,2S,3S,6R,7R,8R,10S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxylic acid
CID 167425087
tert-butyl N-[(2S)-1-[(1R,2R)-2-ethenyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167203412
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70014824) is tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CC=CC1C#N)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZBHMXONIPXBXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-15(2,3)12(18-14(21)22-16(4,5)6)13(20)19-9-7-8-11(19)10-17/h7-8,11-12H,9H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyano-2,5-dihydropyrrol-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70014824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).