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

C8H13NO4 — CID 175653837

IUPAC(4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCCC[C@H]1OC(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO4/c1-2-3-4-5-6(7(10)11)9-8(12)13-5/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1
InChIKeyRNYSRWDJQFNKSW-RITPCOANSA-N
MW187.19 g/mol
LogP0.74
Rot. Bonds4

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

(4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 175653837) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID175653837
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCCC[C@H]1OC(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO4/c1-2-3-4-5-6(7(10)11)9-8(12)13-5/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1
InChIKeyRNYSRWDJQFNKSW-RITPCOANSA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 15698621
(4S,5S)-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
CID 14310923
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
(4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one
CID 15531680
(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 10290857
(4R,5S)-5-(hydroxymethyl)-4-pentyl-1,3-oxazolidin-2-one
CID 10797671
5-(hydroxymethyl)-4-pentadecyl-1,3-oxazolidin-2-one
CID 15847421
(2S,3R)-2-butyl-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 11229378
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654
(4R,5S)-4-methyl-5-propyl-1,3-oxazolidin-2-one
CID 55298752
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
azane;2-[(2S,3S)-3-butyloxiran-2-yl]acetic acid
CID 174367225

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 175653837) is (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is CCCC[C@H]1OC(=O)N[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is RNYSRWDJQFNKSW-RITPCOANSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-3-4-5-6(7(10)11)9-8(12)13-5/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 175653837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).