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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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).