tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate

C30H53N3O3 — CID 121345623

IUPACtert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate
SMILESCCCCOCCC[C@@H](CC(=O)OC(C)(C)C)c1nnn(C2CC(CC(C)(C)C(C)C)C2)c1C1CC1
InChIInChI=1S/C30H53N3O3/c1-9-10-15-35-16-11-12-24(19-26(34)36-29(4,5)6)27-28(23-13-14-23)33(32-31-27)25-17-22(18-25)20-30(7,8)21(2)3/h21-25H,9-20H2,1-8H3/t22?,24-,25?/m0/s1
InChIKeyAQKVAMYFPZKETQ-JYNIAERNSA-N
MW503.77 g/mol
LogP7.59
Rot. Bonds15

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

tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate (PubChem CID 121345623) has the molecular formula C30H53N3O3 and a molecular weight of 503.77 g/mol. Its IUPAC name is tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate
PubChem CID121345623
Molecular FormulaC30H53N3O3
Molecular Weight503.77 g/mol
Exact Mass503.41
IUPAC Nametert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate
SMILESCCCCOCCC[C@@H](CC(=O)OC(C)(C)C)c1nnn(C2CC(CC(C)(C)C(C)C)C2)c1C1CC1
InChIInChI=1S/C30H53N3O3/c1-9-10-15-35-16-11-12-24(19-26(34)36-29(4,5)6)27-28(23-13-14-23)33(32-31-27)25-17-22(18-25)20-30(7,8)21(2)3/h21-25H,9-20H2,1-8H3/t22?,24-,25?/m0/s1
InChIKeyAQKVAMYFPZKETQ-JYNIAERNSA-N
XLogP7.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate?
The IUPAC name of tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate (CID 121345623) is tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate?
The canonical SMILES for tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate is CCCCOCCC[C@@H](CC(=O)OC(C)(C)C)c1nnn(C2CC(CC(C)(C)C(C)C)C2)c1C1CC1.
What is the InChIKey of tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate?
The InChIKey is AQKVAMYFPZKETQ-JYNIAERNSA-N. The full InChI is InChI=1S/C30H53N3O3/c1-9-10-15-35-16-11-12-24(19-26(34)36-29(4,5)6)27-28(23-13-14-23)33(32-31-27)25-17-22(18-25)20-30(7,8)21(2)3/h21-25H,9-20H2,1-8H3/t22?,24-,25?/m0/s1.
What are the key properties of tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate?
tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate has a molecular weight of 503.77 g/mol, XLogP of 7.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoate is sourced from PubChem (CID 121345623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).