3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid

C9H17NO3 — CID 89018758

IUPAC3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid
SMILESCCC(CC)N1COCC1C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-7(4-2)10-6-13-5-8(10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyTXVATOTWKRCTPO-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.92
Rot. Bonds4

About 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid

3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 89018758) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid
PubChem CID89018758
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid
SMILESCCC(CC)N1COCC1C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-7(4-2)10-6-13-5-8(10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyTXVATOTWKRCTPO-UHFFFAOYSA-N
XLogP0.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid (CID 89018758) is 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid is CCC(CC)N1COCC1C(=O)O.
What is the InChIKey of 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is TXVATOTWKRCTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-7(4-2)10-6-13-5-8(10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid?
3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 89018758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).