tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate

C16H21N3O3 — CID 103718800

IUPACtert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
SMILESCOc1ccc(NC2(C#N)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H21N3O3/c1-15(2,3)22-14(20)19-10-16(9-17,11-19)18-12-5-7-13(21-4)8-6-12/h5-8,18H,10-11H2,1-4H3
InChIKeyHLEFBXJLOQCUDM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate

tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate (PubChem CID 103718800) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
PubChem CID103718800
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
SMILESCOc1ccc(NC2(C#N)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H21N3O3/c1-15(2,3)22-14(20)19-10-16(9-17,11-19)18-12-5-7-13(21-4)8-6-12/h5-8,18H,10-11H2,1-4H3
InChIKeyHLEFBXJLOQCUDM-UHFFFAOYSA-N
XLogP2.62
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate
CID 154703081
tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
CID 79308552
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
CID 79307342
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
3-(4-methoxyanilino)thiolane-3-carbonitrile
CID 60988161
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate (CID 103718800) is tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate is COc1ccc(NC2(C#N)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate?
The InChIKey is HLEFBXJLOQCUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-15(2,3)22-14(20)19-10-16(9-17,11-19)18-12-5-7-13(21-4)8-6-12/h5-8,18H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate?
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate is sourced from PubChem (CID 103718800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).