tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate

C11H20N4O2 — CID 162782595

IUPACtert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(CNN)C1
InChIInChI=1S/C11H20N4O2/c1-10(2,3)17-9(16)15-7-11(8-15,4-5-12)6-14-13/h14H,4,6-8,13H2,1-3H3
InChIKeyMWCCNHIHTBDWLJ-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.60
Rot. Bonds3

About tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate (PubChem CID 162782595) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
PubChem CID162782595
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Nametert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(CNN)C1
InChIInChI=1S/C11H20N4O2/c1-10(2,3)17-9(16)15-7-11(8-15,4-5-12)6-14-13/h14H,4,6-8,13H2,1-3H3
InChIKeyMWCCNHIHTBDWLJ-UHFFFAOYSA-N
XLogP0.60
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(cyanomethyl)-3-ethylpyrrolidine-1-carboxylate
CID 130137418
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916059
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate
CID 176798319
tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate
CID 122152999
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate
CID 146423956
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate (CID 162782595) is tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(CNN)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate?
The InChIKey is MWCCNHIHTBDWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-10(2,3)17-9(16)15-7-11(8-15,4-5-12)6-14-13/h14H,4,6-8,13H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate has a molecular weight of 240.31 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 162782595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).