tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate

C30H42F3N3O3 — CID 121340315

IUPACtert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
SMILESCC(C)CC1CC(c2nnc([C@H](CC(=O)OC(C)(C)C)CC(OCc3ccccc3)C(F)(F)F)n2C2CC2)C1
InChIInChI=1S/C30H42F3N3O3/c1-19(2)13-21-14-22(15-21)27-34-35-28(36(27)24-11-12-24)23(17-26(37)39-29(3,4)5)16-25(30(31,32)33)38-18-20-9-7-6-8-10-20/h6-10,19,21-25H,11-18H2,1-5H3/t21?,22?,23-,25?/m0/s1
InChIKeyIJDANHKPWQRGSD-QJWBOIJFSA-N
MW549.68 g/mol
LogP7.51
Rot. Bonds12

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

tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate (PubChem CID 121340315) has the molecular formula C30H42F3N3O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
PubChem CID121340315
Molecular FormulaC30H42F3N3O3
Molecular Weight549.68 g/mol
Exact Mass549.32
IUPAC Nametert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
SMILESCC(C)CC1CC(c2nnc([C@H](CC(=O)OC(C)(C)C)CC(OCc3ccccc3)C(F)(F)F)n2C2CC2)C1
InChIInChI=1S/C30H42F3N3O3/c1-19(2)13-21-14-22(15-21)27-34-35-28(36(27)24-11-12-24)23(17-26(37)39-29(3,4)5)16-25(30(31,32)33)38-18-20-9-7-6-8-10-20/h6-10,19,21-25H,11-18H2,1-5H3/t21?,22?,23-,25?/m0/s1
InChIKeyIJDANHKPWQRGSD-QJWBOIJFSA-N
XLogP7.51
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate with MolForge

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Related Compounds

tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate
CID 121340176
tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-2-methyl-5-phenylmethoxypentanoate
CID 121340307
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid
CID 121340293
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
CID 121345714
(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
CID 149244199
tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
CID 121340340
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
CID 121346008
tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
CID 71127316
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate
CID 71127323
tert-butyl N-(4-amino-1-cyclobutyl-4-oxo-3-phenylmethoxybutan-2-yl)carbamate
CID 152816410
tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
CID 67771240
5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
CID 121340151

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate (CID 121340315) is tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate is CC(C)CC1CC(c2nnc([C@H](CC(=O)OC(C)(C)C)CC(OCc3ccccc3)C(F)(F)F)n2C2CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
The InChIKey is IJDANHKPWQRGSD-QJWBOIJFSA-N. The full InChI is InChI=1S/C30H42F3N3O3/c1-19(2)13-21-14-22(15-21)27-34-35-28(36(27)24-11-12-24)23(17-26(37)39-29(3,4)5)16-25(30(31,32)33)38-18-20-9-7-6-8-10-20/h6-10,19,21-25H,11-18H2,1-5H3/t21?,22?,23-,25?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate has a molecular weight of 549.68 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate is sourced from PubChem (CID 121340315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).