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

C15H25N3O2 — CID 79307342

IUPACtert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(NC2CCCCC2)C1
InChIInChI=1S/C15H25N3O2/c1-14(2,3)20-13(19)18-10-15(9-16,11-18)17-12-7-5-4-6-8-12/h12,17H,4-8,10-11H2,1-3H3
InChIKeyQYXLBMIKUTYJAW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.42
Rot. Bonds2

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

tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate (PubChem CID 79307342) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
PubChem CID79307342
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(NC2CCCCC2)C1
InChIInChI=1S/C15H25N3O2/c1-14(2,3)20-13(19)18-10-15(9-16,11-18)17-12-7-5-4-6-8-12/h12,17H,4-8,10-11H2,1-3H3
InChIKeyQYXLBMIKUTYJAW-UHFFFAOYSA-N
XLogP2.42
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
CID 79308552
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
tert-butyl (3S)-3-(cyclopropylamino)-3-methylpiperidine-1-carboxylate
CID 97171663
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 3-(1-cyanocyclopentyl)-3-hydroxyazetidine-1-carboxylate
CID 79127323
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
CID 79124102
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate (CID 79307342) is tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(NC2CCCCC2)C1.
What is the InChIKey of tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate?
The InChIKey is QYXLBMIKUTYJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-14(2,3)20-13(19)18-10-15(9-16,11-18)17-12-7-5-4-6-8-12/h12,17H,4-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate?
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.42, 2 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-(cyclohexylamino)azetidine-1-carboxylate is sourced from PubChem (CID 79307342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).