4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C12H21NO4 — CID 69263671

IUPAC4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=CC[C@H](CO)CC1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H21NO4/c1-4-5-9(7-14)6-10-8-17-12(2,3)13(10)11(15)16/h4,9-10,14H,1,5-8H2,2-3H3,(H,15,16)/t9-,10?/m0/s1
InChIKeyHRHNLLMABLSYEI-RGURZIINSA-N
MW243.30 g/mol
LogP1.68
Rot. Bonds5

About 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 69263671) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID69263671
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=CC[C@H](CO)CC1COC(C)(C)N1C(=O)O
InChIInChI=1S/C12H21NO4/c1-4-5-9(7-14)6-10-8-17-12(2,3)13(10)11(15)16/h4,9-10,14H,1,5-8H2,2-3H3,(H,15,16)/t9-,10?/m0/s1
InChIKeyHRHNLLMABLSYEI-RGURZIINSA-N
XLogP1.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
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 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 69263671) is 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is C=CC[C@H](CO)CC1COC(C)(C)N1C(=O)O.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is HRHNLLMABLSYEI-RGURZIINSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-5-9(7-14)6-10-8-17-12(2,3)13(10)11(15)16/h4,9-10,14H,1,5-8H2,2-3H3,(H,15,16)/t9-,10?/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 69263671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).