tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate

C15H18FN3O2 — CID 79303222

IUPACtert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(Nc2ccccc2F)C1
InChIInChI=1S/C15H18FN3O2/c1-14(2,3)21-13(20)19-9-15(8-17,10-19)18-12-7-5-4-6-11(12)16/h4-7,18H,9-10H2,1-3H3
InChIKeyYLXNWXNWAUYAER-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate

tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate (PubChem CID 79303222) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
PubChem CID79303222
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nametert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(Nc2ccccc2F)C1
InChIInChI=1S/C15H18FN3O2/c1-14(2,3)21-13(20)19-9-15(8-17,10-19)18-12-7-5-4-6-11(12)16/h4-7,18H,9-10H2,1-3H3
InChIKeyYLXNWXNWAUYAER-UHFFFAOYSA-N
XLogP2.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
CID 79308552
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
CID 79307342
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate
CID 15850389
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
2-[3-(2-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140665
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608448
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate (CID 79303222) is tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(Nc2ccccc2F)C1.
What is the InChIKey of tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate?
The InChIKey is YLXNWXNWAUYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-14(2,3)21-13(20)19-9-15(8-17,10-19)18-12-7-5-4-6-11(12)16/h4-7,18H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate?
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.75, 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-(2-fluoroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 79303222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).