tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate

C39H50N8O6 — CID 158643593

IUPACtert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)Cn1nnc(-c2ccc(O)cc2)n1.C[C@H](CC(=O)OC(C)(C)C)Cn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C23H28N4O3.C16H22N4O3/c1-17(14-21(28)30-23(2,3)4)15-27-25-22(24-26-27)19-10-12-20(13-11-19)29-16-18-8-6-5-7-9-18;1-11(9-14(22)23-16(2,3)4)10-20-18-15(17-19-20)12-5-7-13(21)8-6-12/h5-13,17H,14-16H2,1-4H3;5-8,11,21H,9-10H2,1-4H3/t17-;11-/m11/s1
InChIKeyIARODQCIDRYIJM-DYGAJBEPSA-N
MW726.88 g/mol
LogP6.70
Rot. Bonds13

About tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate

tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate (PubChem CID 158643593) has the molecular formula C39H50N8O6 and a molecular weight of 726.88 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate
PubChem CID158643593
Molecular FormulaC39H50N8O6
Molecular Weight726.88 g/mol
Exact Mass726.39
IUPAC Nametert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)Cn1nnc(-c2ccc(O)cc2)n1.C[C@H](CC(=O)OC(C)(C)C)Cn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C23H28N4O3.C16H22N4O3/c1-17(14-21(28)30-23(2,3)4)15-27-25-22(24-26-27)19-10-12-20(13-11-19)29-16-18-8-6-5-7-9-18;1-11(9-14(22)23-16(2,3)4)10-20-18-15(17-19-20)12-5-7-13(21)8-6-12/h5-13,17H,14-16H2,1-4H3;5-8,11,21H,9-10H2,1-4H3/t17-;11-/m11/s1
InChIKeyIARODQCIDRYIJM-DYGAJBEPSA-N
XLogP6.70
TPSA169.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate?
The IUPAC name of tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate (CID 158643593) is tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate.
What is the SMILES notation for tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate?
The canonical SMILES for tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate is C[C@H](CC(=O)OC(C)(C)C)Cn1nnc(-c2ccc(O)cc2)n1.C[C@H](CC(=O)OC(C)(C)C)Cn1nnc(-c2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate?
The InChIKey is IARODQCIDRYIJM-DYGAJBEPSA-N. The full InChI is InChI=1S/C23H28N4O3.C16H22N4O3/c1-17(14-21(28)30-23(2,3)4)15-27-25-22(24-26-27)19-10-12-20(13-11-19)29-16-18-8-6-5-7-9-18;1-11(9-14(22)23-16(2,3)4)10-20-18-15(17-19-20)12-5-7-13(21)8-6-12/h5-13,17H,14-16H2,1-4H3;5-8,11,21H,9-10H2,1-4H3/t17-;11-/m11/s1.
What are the key properties of tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate?
tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate has a molecular weight of 726.88 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-(4-hydroxyphenyl)tetrazol-2-yl]-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate is sourced from PubChem (CID 158643593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).