2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide

C16H26N4O2 — CID 125419799

IUPAC2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide
SMILESCC1(C)C[C@@H](NC(=O)Cn2nnc3c2CCCC3)C(C)(C)O1
InChIInChI=1S/C16H26N4O2/c1-15(2)9-13(16(3,4)22-15)17-14(21)10-20-12-8-6-5-7-11(12)18-19-20/h13H,5-10H2,1-4H3,(H,17,21)/t13-/m1/s1
InChIKeyUWKLGPKDEPYDDJ-CYBMUJFWSA-N
MW306.41 g/mol
LogP1.62
Rot. Bonds3

About 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide

2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide (PubChem CID 125419799) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide
PubChem CID125419799
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide
SMILESCC1(C)C[C@@H](NC(=O)Cn2nnc3c2CCCC3)C(C)(C)O1
InChIInChI=1S/C16H26N4O2/c1-15(2)9-13(16(3,4)22-15)17-14(21)10-20-12-8-6-5-7-11(12)18-19-20/h13H,5-10H2,1-4H3,(H,17,21)/t13-/m1/s1
InChIKeyUWKLGPKDEPYDDJ-CYBMUJFWSA-N
XLogP1.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide?
The IUPAC name of 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide (CID 125419799) is 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide.
What is the SMILES notation for 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide?
The canonical SMILES for 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide is CC1(C)C[C@@H](NC(=O)Cn2nnc3c2CCCC3)C(C)(C)O1.
What is the InChIKey of 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide?
The InChIKey is UWKLGPKDEPYDDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-15(2)9-13(16(3,4)22-15)17-14(21)10-20-12-8-6-5-7-11(12)18-19-20/h13H,5-10H2,1-4H3,(H,17,21)/t13-/m1/s1.
What are the key properties of 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide?
2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide has a molecular weight of 306.41 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)-N-[(3R)-2,2,5,5-tetramethyloxolan-3-yl]acetamide is sourced from PubChem (CID 125419799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).