(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine

C19H21NO4 — CID 10131410

IUPAC(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.O=C1C[C@@H](C(=O)O)[C@H](c2ccccc2)O1
InChIInChI=1S/C11H10O4.C8H11N/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8/h1-5,8,10H,6H2,(H,13,14);2-7H,9H2,1H3/t8-,10+;/m1./s1
InChIKeyPEKUFLDZTYUGFE-SCYNACPDSA-N
MW327.38 g/mol
LogP3.08
Rot. Bonds3

About (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine

(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine (PubChem CID 10131410) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine.

Molecular Properties

Compound Name(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine
PubChem CID10131410
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.O=C1C[C@@H](C(=O)O)[C@H](c2ccccc2)O1
InChIInChI=1S/C11H10O4.C8H11N/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8/h1-5,8,10H,6H2,(H,13,14);2-7H,9H2,1H3/t8-,10+;/m1./s1
InChIKeyPEKUFLDZTYUGFE-SCYNACPDSA-N
XLogP3.08
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine?
The IUPAC name of (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine (CID 10131410) is (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine.
What is the SMILES notation for (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine?
The canonical SMILES for (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine is CC(N)c1ccccc1.O=C1C[C@@H](C(=O)O)[C@H](c2ccccc2)O1.
What is the InChIKey of (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine?
The InChIKey is PEKUFLDZTYUGFE-SCYNACPDSA-N. The full InChI is InChI=1S/C11H10O4.C8H11N/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7;1-7(9)8-5-3-2-4-6-8/h1-5,8,10H,6H2,(H,13,14);2-7H,9H2,1H3/t8-,10+;/m1./s1.
What are the key properties of (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine?
(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine has a molecular weight of 327.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine is sourced from PubChem (CID 10131410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).