3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate

C22H34N3O4- — CID 86675059

IUPAC3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
SMILESCC(C)CC1CC(n2nnc(C(CC(=O)[O-])CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H35N3O4/c1-13(2)8-14-9-17(10-14)25-21(15-6-7-15)20(23-24-25)16(11-18(26)27)12-19(28)29-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,26,27)/p-1
InChIKeyVDEGMDBJTPQWAK-UHFFFAOYSA-M
MW404.53 g/mol
LogP3.11
Rot. Bonds9

About 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate

3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate (PubChem CID 86675059) has the molecular formula C22H34N3O4- and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate.

Molecular Properties

Compound Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
PubChem CID86675059
Molecular FormulaC22H34N3O4-
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
SMILESCC(C)CC1CC(n2nnc(C(CC(=O)[O-])CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H35N3O4/c1-13(2)8-14-9-17(10-14)25-21(15-6-7-15)20(23-24-25)16(11-18(26)27)12-19(28)29-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,26,27)/p-1
InChIKeyVDEGMDBJTPQWAK-UHFFFAOYSA-M
XLogP3.11
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
The IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate (CID 86675059) is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate.
What is the SMILES notation for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
The canonical SMILES for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate is CC(C)CC1CC(n2nnc(C(CC(=O)[O-])CC(=O)OC(C)(C)C)c2C2CC2)C1.
What is the InChIKey of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
The InChIKey is VDEGMDBJTPQWAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35N3O4/c1-13(2)8-14-9-17(10-14)25-21(15-6-7-15)20(23-24-25)16(11-18(26)27)12-19(28)29-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,26,27)/p-1.
What are the key properties of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate has a molecular weight of 404.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate is sourced from PubChem (CID 86675059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).