tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate

C11H14N2O3 — CID 76764297

IUPACtert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@]1(C)C#N
InChIInChI=1S/C11H14N2O3/c1-10(2,3)16-9(15)13-8(14)5-6-11(13,4)7-12/h5-6H,1-4H3/t11-/m0/s1
InChIKeyUAXNVMHPCGHGFF-NSHDSACASA-N
MW222.24 g/mol
LogP1.60
Rot. Bonds

About tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate

tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate (PubChem CID 76764297) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate
PubChem CID76764297
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nametert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@]1(C)C#N
InChIInChI=1S/C11H14N2O3/c1-10(2,3)16-9(15)13-8(14)5-6-11(13,4)7-12/h5-6H,1-4H3/t11-/m0/s1
InChIKeyUAXNVMHPCGHGFF-NSHDSACASA-N
XLogP1.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate
CID 121217927
tert-butyl 3-cyano-3-methyl-4-oxopyrrolidine-1-carboxylate
CID 56970590
tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate
CID 86278010
tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate
CID 86278009
tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate
CID 133188407
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
CID 171092998
(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063
tert-butyl 4-methyl-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
CID 176829524
tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
CID 176644968
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate (CID 76764297) is tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@@]1(C)C#N.
What is the InChIKey of tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate?
The InChIKey is UAXNVMHPCGHGFF-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O3/c1-10(2,3)16-9(15)13-8(14)5-6-11(13,4)7-12/h5-6H,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate?
tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate is sourced from PubChem (CID 76764297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).