(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

C11H19NO4 — CID 15698621

IUPAC(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCCCCCC[C@H]1OC(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO4/c1-2-3-4-5-6-7-8-9(10(13)14)12-11(15)16-8/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)/t8-,9+/m1/s1
InChIKeyLMISLZKNSYROKX-BDAKNGLRSA-N
MW229.28 g/mol
LogP1.91
Rot. Bonds7

About (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 15698621) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID15698621
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCCCCCC[C@H]1OC(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO4/c1-2-3-4-5-6-7-8-9(10(13)14)12-11(15)16-8/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)/t8-,9+/m1/s1
InChIKeyLMISLZKNSYROKX-BDAKNGLRSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 15698621) is (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is CCCCCCC[C@H]1OC(=O)N[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is LMISLZKNSYROKX-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO4/c1-2-3-4-5-6-7-8-9(10(13)14)12-11(15)16-8/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)/t8-,9+/m1/s1.
What are the key properties of (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 15698621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).