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

C22H35N3O3 — CID 86675058

IUPACtert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate
SMILESCC(C)CC1CC(n2nnc(C(CC=O)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H35N3O3/c1-14(2)10-15-11-18(12-15)25-21(16-6-7-16)20(23-24-25)17(8-9-26)13-19(27)28-22(3,4)5/h9,14-18H,6-8,10-13H2,1-5H3
InChIKeyAEBSROOQHXVANT-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.56
Rot. Bonds9

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

tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate (PubChem CID 86675058) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate
PubChem CID86675058
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate
SMILESCC(C)CC1CC(n2nnc(C(CC=O)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H35N3O3/c1-14(2)10-15-11-18(12-15)25-21(16-6-7-16)20(23-24-25)17(8-9-26)13-19(27)28-22(3,4)5/h9,14-18H,6-8,10-13H2,1-5H3
InChIKeyAEBSROOQHXVANT-UHFFFAOYSA-N
XLogP4.56
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 71114717
3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoic acid
CID 71114806
tert-Butyl 3-[5-cyclopropyl-1-(3-isobutylcyclobutyl)-1H-[1,2,3]triazol-4-yl]-5-hydroxyvalerate
CID 71127315
Tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
CID 71127316
Mono-tert-butyl 3-[5-cyclopropyl-1-(3-isobutylcyclobutyl)-1H-[1,2,3]triazol-4-yl]glutarate
CID 86675059
3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid
CID 89286682
1-tert-Butyl 6-methyl (S)-3-{5-cyclopropyl-4-[3-(2,2-dimethyl-propyl)-cyclobutyl]-[1,2,3]triazol-1-yl}hexanedioate
CID 121340192
tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate
CID 121345623
(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid
CID 121345624
3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid
CID 123197655
1-tert-butyl (S)-3-{5-cyclopropyl-4-[3-(2,2-dimethyl-propyl)-cyclobutyl]-[1,2,3]triazol-1-yl}hexanedioate
CID 131747782
Tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoate;tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate
CID 157517679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate (CID 86675058) is tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate is CC(C)CC1CC(n2nnc(C(CC=O)CC(=O)OC(C)(C)C)c2C2CC2)C1.
What is the InChIKey of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate?
The InChIKey is AEBSROOQHXVANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-14(2)10-15-11-18(12-15)25-21(16-6-7-16)20(23-24-25)17(8-9-26)13-19(27)28-22(3,4)5/h9,14-18H,6-8,10-13H2,1-5H3.
What are the key properties of tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate?
tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate has a molecular weight of 389.54 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoate is sourced from PubChem (CID 86675058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).