tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate

C16H23N3O2 — CID 166852339

IUPACtert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate
SMILESCc1c(/C=C/C(=O)OC(C)(C)C)ccc2c1NN(C)N2C
InChIInChI=1S/C16H23N3O2/c1-11-12(8-10-14(20)21-16(2,3)4)7-9-13-15(11)17-19(6)18(13)5/h7-10,17H,1-6H3/b10-8+
InChIKeyQFRWKEAYMYFZRX-CSKARUKUSA-N
MW289.38 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate

tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate (PubChem CID 166852339) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate
PubChem CID166852339
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate
SMILESCc1c(/C=C/C(=O)OC(C)(C)C)ccc2c1NN(C)N2C
InChIInChI=1S/C16H23N3O2/c1-11-12(8-10-14(20)21-16(2,3)4)7-9-13-15(11)17-19(6)18(13)5/h7-10,17H,1-6H3/b10-8+
InChIKeyQFRWKEAYMYFZRX-CSKARUKUSA-N
XLogP2.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)prop-2-enoate
CID 142408070
tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate
CID 135123730
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate
CID 167854136
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
CID 102157205
tert-butyl (E)-3-(2-carbamoyl-4-hydroxyphenyl)prop-2-enoate
CID 69232306

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate (CID 166852339) is tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate is Cc1c(/C=C/C(=O)OC(C)(C)C)ccc2c1NN(C)N2C.
What is the InChIKey of tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate?
The InChIKey is QFRWKEAYMYFZRX-CSKARUKUSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-12(8-10-14(20)21-16(2,3)4)7-9-13-15(11)17-19(6)18(13)5/h7-10,17H,1-6H3/b10-8+.
What are the key properties of tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate?
tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate is sourced from PubChem (CID 166852339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).