tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate

C16H24N4O4 — CID 15399144

IUPACtert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate
SMILESCC(O)(CO)CCc1cccc2nnn(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H24N4O4/c1-15(2,3)24-14(22)18-20-13-11(8-9-16(4,23)10-21)6-5-7-12(13)17-19-20/h5-7,21,23H,8-10H2,1-4H3,(H,18,22)
InChIKeyUKIVDZGBKOHWNW-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.59
Rot. Bonds5

About tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate

tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate (PubChem CID 15399144) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate
PubChem CID15399144
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate
SMILESCC(O)(CO)CCc1cccc2nnn(NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H24N4O4/c1-15(2,3)24-14(22)18-20-13-11(8-9-16(4,23)10-21)6-5-7-12(13)17-19-20/h5-7,21,23H,8-10H2,1-4H3,(H,18,22)
InChIKeyUKIVDZGBKOHWNW-UHFFFAOYSA-N
XLogP1.59
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate
CID 10713111
tert-butyl N-[7-(5-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
CID 10757780
tert-butyl N-(7-methylbenzotriazol-1-yl)carbamate
CID 11831788
1-(3-Aminobenzotriazol-4-yl)pentan-3-ol
CID 15399149
1-(3-Aminobenzotriazol-4-yl)heptan-2-ol
CID 101014521
(2S)-4-(3-aminobenzotriazol-4-yl)butan-2-ol
CID 101014523
(2R)-4-(3-aminobenzotriazol-4-yl)butan-2-ol
CID 134877819
tert-butyl 7-ethyl-1H-1,2,3-benzotriazol-1-ylcarbamate
CID 10730190
tert-butyl N-(7-propylbenzotriazol-1-yl)carbamate
CID 10754940
tert-butyl N-[7-(3-hydroxyprop-1-ynyl)benzotriazol-1-yl]carbamate
CID 11129956
tert-butyl N-[7-(3-hydroxypent-1-ynyl)benzotriazol-1-yl]carbamate
CID 15399138
tert-butyl N-[7-[(3S)-3-hydroxypent-1-ynyl]benzotriazol-1-yl]carbamate
CID 15939442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate (CID 15399144) is tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate is CC(O)(CO)CCc1cccc2nnn(NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate?
The InChIKey is UKIVDZGBKOHWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-15(2,3)24-14(22)18-20-13-11(8-9-16(4,23)10-21)6-5-7-12(13)17-19-20/h5-7,21,23H,8-10H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate?
tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate has a molecular weight of 336.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(3,4-dihydroxy-3-methylbutyl)benzotriazol-1-yl]carbamate is sourced from PubChem (CID 15399144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).