benzotriazol-1-yl 3-methylbutyl carbonate

C12H15N3O3 — CID 91380083

IUPACbenzotriazol-1-yl 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)On1nnc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-9(2)7-8-17-12(16)18-15-11-6-4-3-5-10(11)13-14-15/h3-6,9H,7-8H2,1-2H3
InChIKeyCTPUTNSGKREMEV-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.04
Rot. Bonds4

About benzotriazol-1-yl 3-methylbutyl carbonate

benzotriazol-1-yl 3-methylbutyl carbonate (PubChem CID 91380083) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzotriazol-1-yl 3-methylbutyl carbonate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3-methylbutyl carbonate
PubChem CID91380083
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namebenzotriazol-1-yl 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)On1nnc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-9(2)7-8-17-12(16)18-15-11-6-4-3-5-10(11)13-14-15/h3-6,9H,7-8H2,1-2H3
InChIKeyCTPUTNSGKREMEV-UHFFFAOYSA-N
XLogP2.04
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl 2-[4-[4-(benzotriazol-1-yloxycarbonyloxy)butan-2-yloxy]-2-methylbutan-2-yl]oxyethyl carbonate
CID 88889097
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate
CID 89412055
benzotriazol-1-yl sulfanyl carbonate
CID 135280821
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
(2S)-1-(benzotriazol-1-yloxy)propan-2-ol
CID 130556874
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
(6-aminobenzotriazol-1-yl) 2-trimethylsilylethyl carbonate
CID 140845960
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3-methylbutyl carbonate?
The IUPAC name of benzotriazol-1-yl 3-methylbutyl carbonate (CID 91380083) is benzotriazol-1-yl 3-methylbutyl carbonate.
What is the SMILES notation for benzotriazol-1-yl 3-methylbutyl carbonate?
The canonical SMILES for benzotriazol-1-yl 3-methylbutyl carbonate is CC(C)CCOC(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 3-methylbutyl carbonate?
The InChIKey is CTPUTNSGKREMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9(2)7-8-17-12(16)18-15-11-6-4-3-5-10(11)13-14-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of benzotriazol-1-yl 3-methylbutyl carbonate?
benzotriazol-1-yl 3-methylbutyl carbonate has a molecular weight of 249.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3-methylbutyl carbonate is sourced from PubChem (CID 91380083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).