tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate

C11H19N3O2 — CID 130667425

IUPACtert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
SMILESCNC1CN(C(=O)OC(C)(C)C)CC1C#N
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-6-8(5-12)9(7-14)13-4/h8-9,13H,6-7H2,1-4H3
InChIKeyKWBZMYRPFSJMGV-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.96
Rot. Bonds1

About tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate

tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate (PubChem CID 130667425) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
PubChem CID130667425
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
SMILESCNC1CN(C(=O)OC(C)(C)C)CC1C#N
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-6-8(5-12)9(7-14)13-4/h8-9,13H,6-7H2,1-4H3
InChIKeyKWBZMYRPFSJMGV-UHFFFAOYSA-N
XLogP0.96
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 97342026
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 86616804
tert-butyl 3-cyano-4-[(3-cyclopentyl-2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 75456605
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate (CID 130667425) is tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate is CNC1CN(C(=O)OC(C)(C)C)CC1C#N.
What is the InChIKey of tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate?
The InChIKey is KWBZMYRPFSJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-6-8(5-12)9(7-14)13-4/h8-9,13H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130667425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).