2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate

C37H35N3O5 — CID 159602310

IUPAC2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate
SMILESCC(C)C(=O)OCOC(=O)c1c(Oc2ccc3c(c2)CCCC3)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N3O5/c1-26(2)35(41)43-25-44-36(42)33-34(45-32-23-22-27-14-12-13-15-28(27)24-32)38-39-40(33)37(29-16-6-3-7-17-29,30-18-8-4-9-19-30)31-20-10-5-11-21-31/h3-11,16-24,26H,12-15,25H2,1-2H3
InChIKeyRGWMHGBZVAWRDC-UHFFFAOYSA-N
MW601.70 g/mol
LogP7.10
Rot. Bonds10

About 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate

2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate (PubChem CID 159602310) has the molecular formula C37H35N3O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate
PubChem CID159602310
Molecular FormulaC37H35N3O5
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC Name2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate
SMILESCC(C)C(=O)OCOC(=O)c1c(Oc2ccc3c(c2)CCCC3)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H35N3O5/c1-26(2)35(41)43-25-44-36(42)33-34(45-32-23-22-27-14-12-13-15-28(27)24-32)38-39-40(33)37(29-16-6-3-7-17-29,30-18-8-4-9-19-30)31-20-10-5-11-21-31/h3-11,16-24,26H,12-15,25H2,1-2H3
InChIKeyRGWMHGBZVAWRDC-UHFFFAOYSA-N
XLogP7.10
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid
CID 159602308
5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid
CID 160536392
1-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 61398636
5,6,7,8-tetrahydronaphthalene-2-carbonyloxymethyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118313504
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100716808
2-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbutanamide
CID 82041277
methyl 2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoate
CID 60645922
(2S)-N-[(1S)-1-phenylpropyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100672901
(2S)-N-benzyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100509467
(2S)-1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100522778
N-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-pyridinyl]methyl]ethanamine
CID 62323863
1-methyl-3-propan-2-yl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrazol-4-amine
CID 66011973

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate?
The IUPAC name of 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate (CID 159602310) is 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate is CC(C)C(=O)OCOC(=O)c1c(Oc2ccc3c(c2)CCCC3)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate?
The InChIKey is RGWMHGBZVAWRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5/c1-26(2)35(41)43-25-44-36(42)33-34(45-32-23-22-27-14-12-13-15-28(27)24-32)38-39-40(33)37(29-16-6-3-7-17-29,30-18-8-4-9-19-30)31-20-10-5-11-21-31/h3-11,16-24,26H,12-15,25H2,1-2H3.
What are the key properties of 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate?
2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate has a molecular weight of 601.70 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate is sourced from PubChem (CID 159602310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).