(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

C18H17NO5 — CID 69035777

IUPAC(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESO=C(O)[C@@H]1OC(CO)N(C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H17NO5/c20-11-14-19(17(21)13-9-5-2-6-10-13)15(16(24-14)18(22)23)12-7-3-1-4-8-12/h1-10,14-16,20H,11H2,(H,22,23)/t14?,15-,16+/m0/s1
InChIKeyQJZZSWYUCNKGJY-MERJSTESSA-N
MW327.34 g/mol
LogP1.67
Rot. Bonds4

About (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 69035777) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID69035777
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESO=C(O)[C@@H]1OC(CO)N(C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H17NO5/c20-11-14-19(17(21)13-9-5-2-6-10-13)15(16(24-14)18(22)23)12-7-3-1-4-8-12/h1-10,14-16,20H,11H2,(H,22,23)/t14?,15-,16+/m0/s1
InChIKeyQJZZSWYUCNKGJY-MERJSTESSA-N
XLogP1.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid (CID 69035777) is (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid is O=C(O)[C@@H]1OC(CO)N(C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is QJZZSWYUCNKGJY-MERJSTESSA-N. The full InChI is InChI=1S/C18H17NO5/c20-11-14-19(17(21)13-9-5-2-6-10-13)15(16(24-14)18(22)23)12-7-3-1-4-8-12/h1-10,14-16,20H,11H2,(H,22,23)/t14?,15-,16+/m0/s1.
What are the key properties of (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-benzoyl-2-(hydroxymethyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 69035777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).