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

C13H23NO3 — CID 14134537

IUPAC(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid
SMILESC/C=C/C[C@@H](C)[C@H]1OC(C)(C)N(C)[C@@H]1C(=O)O
InChIInChI=1S/C13H23NO3/c1-6-7-8-9(2)11-10(12(15)16)14(5)13(3,4)17-11/h6-7,9-11H,8H2,1-5H3,(H,15,16)/b7-6+/t9-,10+,11-/m1/s1
InChIKeyFCHHSNPUHCUTQQ-VONSALPUSA-N
MW241.33 g/mol
LogP2.11
Rot. Bonds4

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

(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 14134537) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID14134537
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid
SMILESC/C=C/C[C@@H](C)[C@H]1OC(C)(C)N(C)[C@@H]1C(=O)O
InChIInChI=1S/C13H23NO3/c1-6-7-8-9(2)11-10(12(15)16)14(5)13(3,4)17-11/h6-7,9-11H,8H2,1-5H3,(H,15,16)/b7-6+/t9-,10+,11-/m1/s1
InChIKeyFCHHSNPUHCUTQQ-VONSALPUSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.11
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]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid (CID 14134537) is (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid is C/C=C/C[C@@H](C)[C@H]1OC(C)(C)N(C)[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is FCHHSNPUHCUTQQ-VONSALPUSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-7-8-9(2)11-10(12(15)16)14(5)13(3,4)17-11/h6-7,9-11H,8H2,1-5H3,(H,15,16)/b7-6+/t9-,10+,11-/m1/s1.
What are the key properties of (4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.11, 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]-2,2,3-trimethyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 14134537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).