bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

C48H62N4O8 — CID 67295176

IUPACbis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1
InChIKeyWGDVABTUJQIMJG-BKIDXARTSA-N
MW823.04 g/mol
LogP6.46
Rot. Bonds13

About bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (PubChem CID 67295176) has the molecular formula C48H62N4O8 and a molecular weight of 823.04 g/mol. Its IUPAC name is bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.

Molecular Properties

Compound Namebis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
PubChem CID67295176
Molecular FormulaC48H62N4O8
Molecular Weight823.04 g/mol
Exact Mass822.46
IUPAC Namebis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1
InChIKeyWGDVABTUJQIMJG-BKIDXARTSA-N
XLogP6.46
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The IUPAC name of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (CID 67295176) is bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.
What is the SMILES notation for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The canonical SMILES for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The InChIKey is WGDVABTUJQIMJG-BKIDXARTSA-N. The full InChI is InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1.
What are the key properties of bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid has a molecular weight of 823.04 g/mol, XLogP of 6.46, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 67295176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).