tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate

C22H31N3O3 — CID 121340333

IUPACtert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate
SMILESCc1ccc(-n2nnc([C@@H](CCCO)CC(=O)OC(C)(C)C)c2C2CC2)cc1
InChIInChI=1S/C22H31N3O3/c1-15-7-11-18(12-8-15)25-21(16-9-10-16)20(23-24-25)17(6-5-13-26)14-19(27)28-22(2,3)4/h7-8,11-12,16-17,26H,5-6,9-10,13-14H2,1-4H3/t17-/m0/s1
InChIKeyHNFIFHPSKTWLLR-KRWDZBQOSA-N
MW385.51 g/mol
LogP4.04
Rot. Bonds8

About tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate

tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate (PubChem CID 121340333) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate
PubChem CID121340333
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate
SMILESCc1ccc(-n2nnc([C@@H](CCCO)CC(=O)OC(C)(C)C)c2C2CC2)cc1
InChIInChI=1S/C22H31N3O3/c1-15-7-11-18(12-8-15)25-21(16-9-10-16)20(23-24-25)17(6-5-13-26)14-19(27)28-22(2,3)4/h7-8,11-12,16-17,26H,5-6,9-10,13-14H2,1-4H3/t17-/m0/s1
InChIKeyHNFIFHPSKTWLLR-KRWDZBQOSA-N
XLogP4.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
CID 121340340
tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
CID 71127316
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
CID 121340170
tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate
CID 71127364
N-(2-cycloheptyloxyethyl)-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86972051
ethyl 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 63235023
tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate
CID 121345928
[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 86874602
5-cyclopropyl-1-(4-methylphenyl)-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]triazole-4-carboxamide
CID 86874566
methyl N-[[4-[[5-cyclopropyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]phenyl]methyl]-N-methylcarbamate
CID 86965087

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate (CID 121340333) is tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate is Cc1ccc(-n2nnc([C@@H](CCCO)CC(=O)OC(C)(C)C)c2C2CC2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate?
The InChIKey is HNFIFHPSKTWLLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15-7-11-18(12-8-15)25-21(16-9-10-16)20(23-24-25)17(6-5-13-26)14-19(27)28-22(2,3)4/h7-8,11-12,16-17,26H,5-6,9-10,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate?
tert-butyl (3S)-3-[5-cyclopropyl-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate has a molecular weight of 385.51 g/mol, XLogP of 4.04, 8 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-1-(4-methylphenyl)triazol-4-yl]-6-hydroxyhexanoate is sourced from PubChem (CID 121340333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).