2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid

C20H18N2O4 — CID 20671785

IUPAC2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid
SMILESN#Cc1ccc([C@@H]2C[C@H](CC(=O)O)OC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c21-12-14-6-8-16(9-7-14)18-10-17(11-19(23)24)26-20(25)22(18)13-15-4-2-1-3-5-15/h1-9,17-18H,10-11,13H2,(H,23,24)/t17-,18+/m1/s1
InChIKeyIOBJGEVTXHWLPJ-MSOLQXFVSA-N
MW350.37 g/mol
LogP3.49
Rot. Bonds5

About 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid

2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid (PubChem CID 20671785) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid
PubChem CID20671785
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid
SMILESN#Cc1ccc([C@@H]2C[C@H](CC(=O)O)OC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c21-12-14-6-8-16(9-7-14)18-10-17(11-19(23)24)26-20(25)22(18)13-15-4-2-1-3-5-15/h1-9,17-18H,10-11,13H2,(H,23,24)/t17-,18+/m1/s1
InChIKeyIOBJGEVTXHWLPJ-MSOLQXFVSA-N
XLogP3.49
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid?
The IUPAC name of 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid (CID 20671785) is 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid?
The canonical SMILES for 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid is N#Cc1ccc([C@@H]2C[C@H](CC(=O)O)OC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid?
The InChIKey is IOBJGEVTXHWLPJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18N2O4/c21-12-14-6-8-16(9-7-14)18-10-17(11-19(23)24)26-20(25)22(18)13-15-4-2-1-3-5-15/h1-9,17-18H,10-11,13H2,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid?
2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-3-benzyl-4-(4-cyanophenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid is sourced from PubChem (CID 20671785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).