tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate

C13H21N3O2 — CID 79308552

IUPACtert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(NCC2CC2)C1
InChIInChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-8-13(7-14,9-16)15-6-10-4-5-10/h10,15H,4-6,8-9H2,1-3H3
InChIKeyHXTYAGZIGRKNKF-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate

tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate (PubChem CID 79308552) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
PubChem CID79308552
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(NCC2CC2)C1
InChIInChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-8-13(7-14,9-16)15-6-10-4-5-10/h10,15H,4-6,8-9H2,1-3H3
InChIKeyHXTYAGZIGRKNKF-UHFFFAOYSA-N
XLogP1.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
CID 79307342
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065
3-(2-hydroxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 132594000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate (CID 79308552) is tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(NCC2CC2)C1.
What is the InChIKey of tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate?
The InChIKey is HXTYAGZIGRKNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-12(2,3)18-11(17)16-8-13(7-14,9-16)15-6-10-4-5-10/h10,15H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate?
tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 79308552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).