tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate

C13H21N3O4 — CID 122152999

IUPACtert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCO)(NC(=O)CC#N)C1
InChIInChI=1S/C13H21N3O4/c1-12(2,3)20-11(19)16-8-13(9-16,5-7-17)15-10(18)4-6-14/h17H,4-5,7-9H2,1-3H3,(H,15,18)
InChIKeyGHHCNTOELCRDIO-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.39
Rot. Bonds4

About tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate

tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate (PubChem CID 122152999) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate
PubChem CID122152999
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCO)(NC(=O)CC#N)C1
InChIInChI=1S/C13H21N3O4/c1-12(2,3)20-11(19)16-8-13(9-16,5-7-17)15-10(18)4-6-14/h17H,4-5,7-9H2,1-3H3,(H,15,18)
InChIKeyGHHCNTOELCRDIO-UHFFFAOYSA-N
XLogP0.39
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
CID 130606000
tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate
CID 126817255
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175365858
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
CID 162782595
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 122145688
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
CID 79308552
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
CID 79307342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate (CID 122152999) is tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCO)(NC(=O)CC#N)C1.
What is the InChIKey of tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate?
The InChIKey is GHHCNTOELCRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-12(2,3)20-11(19)16-8-13(9-16,5-7-17)15-10(18)4-6-14/h17H,4-5,7-9H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate?
tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate is sourced from PubChem (CID 122152999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).