tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate

C24H41N3O3 — CID 90130603

IUPACtert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCCO)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C24H41N3O3/c1-23(2,3)15-16-12-18(13-16)21-22(17-9-10-17)27(26-25-21)19(8-7-11-28)14-20(29)30-24(4,5)6/h16-19,28H,7-15H2,1-6H3/t16?,18?,19-/m0/s1
InChIKeyBFBPARNBGIQNTR-KVZIAJEVSA-N
MW419.61 g/mol
LogP5.13
Rot. Bonds9

About tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate

tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate (PubChem CID 90130603) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate
PubChem CID90130603
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Nametert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCCO)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C24H41N3O3/c1-23(2,3)15-16-12-18(13-16)21-22(17-9-10-17)27(26-25-21)19(8-7-11-28)14-20(29)30-24(4,5)6/h16-19,28H,7-15H2,1-6H3/t16?,18?,19-/m0/s1
InChIKeyBFBPARNBGIQNTR-KVZIAJEVSA-N
XLogP5.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate (CID 90130603) is tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate is CC(C)(C)CC1CC(c2nnn([C@@H](CCCO)CC(=O)OC(C)(C)C)c2C2CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate?
The InChIKey is BFBPARNBGIQNTR-KVZIAJEVSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-23(2,3)15-16-12-18(13-16)21-22(17-9-10-17)27(26-25-21)19(8-7-11-28)14-20(29)30-24(4,5)6/h16-19,28H,7-15H2,1-6H3/t16?,18?,19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate?
tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate has a molecular weight of 419.61 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoate is sourced from PubChem (CID 90130603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).