(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

C11H17NO4 — CID 13255010

IUPAC(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESC/C=C/C[C@@H](C)[C@H]1OC(=O)N(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-4-5-6-7(2)9-8(10(13)14)12(3)11(15)16-9/h4-5,7-9H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1
InChIKeyBGAUKFKTGVDRHY-UNISNWAASA-N
MW227.26 g/mol
LogP1.49
Rot. Bonds4

About (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 13255010) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID13255010
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESC/C=C/C[C@@H](C)[C@H]1OC(=O)N(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-4-5-6-7(2)9-8(10(13)14)12(3)11(15)16-9/h4-5,7-9H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1
InChIKeyBGAUKFKTGVDRHY-UNISNWAASA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 13255010) is (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is C/C=C/C[C@@H](C)[C@H]1OC(=O)N(C)[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is BGAUKFKTGVDRHY-UNISNWAASA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-5-6-7(2)9-8(10(13)14)12(3)11(15)16-9/h4-5,7-9H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1.
What are the key properties of (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 13255010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).