tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate

C13H23N3O2 — CID 121209947

IUPACtert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
SMILESCC(C)C(C#N)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23N3O2/c1-9(2)11(6-14)15-10-7-16(8-10)12(17)18-13(3,4)5/h9-11,15H,7-8H2,1-5H3
InChIKeyZKVTYKDBHWCXJI-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.74
Rot. Bonds3

About tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate

tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate (PubChem CID 121209947) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
PubChem CID121209947
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
SMILESCC(C)C(C#N)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23N3O2/c1-9(2)11(6-14)15-10-7-16(8-10)12(17)18-13(3,4)5/h9-11,15H,7-8H2,1-5H3
InChIKeyZKVTYKDBHWCXJI-UHFFFAOYSA-N
XLogP1.74
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721
tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate
CID 102730571
tert-butyl 3-(hexan-2-ylamino)azetidine-1-carboxylate
CID 63303190
tert-butyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]azetidine-1-carboxylate
CID 103788152
tert-butyl 3-[(4-propan-2-ylcyclohexyl)amino]azetidine-1-carboxylate
CID 107241780
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-[(1-methoxy-1-oxopropan-2-yl)amino]pyrrolidine-1-carboxylate
CID 79040519
tert-butyl 3-[(3-propan-2-ylcyclobutyl)amino]azetidine-1-carboxylate
CID 103578453
tert-butyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]azetidine-1-carboxylate
CID 63422419
tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate
CID 106226951
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate (CID 121209947) is tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate is CC(C)C(C#N)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate?
The InChIKey is ZKVTYKDBHWCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9(2)11(6-14)15-10-7-16(8-10)12(17)18-13(3,4)5/h9-11,15H,7-8H2,1-5H3.
What are the key properties of tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 121209947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).