(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate

C42H50N2O6 — CID 131735705

IUPAC(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.C[C@@]1(C(=O)O)CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/2C21H25NO3/c1-21(20(23)24)13-12-19(16-25-21)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-24-21(23)20-13-12-19(16-25-20)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,23,24);2-11,19-20H,12-16H2,1H3/t19-,21+;19-,20+/m11/s1
InChIKeyLOCXOXWDFKXECE-LATMAIFCSA-N
MW678.87 g/mol
LogP7.12
Rot. Bonds12

About (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate

(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate (PubChem CID 131735705) has the molecular formula C42H50N2O6 and a molecular weight of 678.87 g/mol. Its IUPAC name is (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate.

Molecular Properties

Compound Name(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
PubChem CID131735705
Molecular FormulaC42H50N2O6
Molecular Weight678.87 g/mol
Exact Mass678.37
IUPAC Name(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.C[C@@]1(C(=O)O)CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/2C21H25NO3/c1-21(20(23)24)13-12-19(16-25-21)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-24-21(23)20-13-12-19(16-25-20)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,23,24);2-11,19-20H,12-16H2,1H3/t19-,21+;19-,20+/m11/s1
InChIKeyLOCXOXWDFKXECE-LATMAIFCSA-N
XLogP7.12
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
The IUPAC name of (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate (CID 131735705) is (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate.
What is the SMILES notation for (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
The canonical SMILES for (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.C[C@@]1(C(=O)O)CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.
What is the InChIKey of (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
The InChIKey is LOCXOXWDFKXECE-LATMAIFCSA-N. The full InChI is InChI=1S/2C21H25NO3/c1-21(20(23)24)13-12-19(16-25-21)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-24-21(23)20-13-12-19(16-25-20)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,23,24);2-11,19-20H,12-16H2,1H3/t19-,21+;19-,20+/m11/s1.
What are the key properties of (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate has a molecular weight of 678.87 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate is sourced from PubChem (CID 131735705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).