(4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one

C8H14ClNO2 — CID 15531680

IUPAC(4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one
SMILESCCCC[C@H]1NC(=O)O[C@@H]1CCl
InChIInChI=1S/C8H14ClNO2/c1-2-3-4-6-7(5-9)12-8(11)10-6/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyACDKSFLULSEDKZ-RNFRBKRXSA-N
MW191.66 g/mol
LogP1.89
Rot. Bonds4

About (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one

(4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one (PubChem CID 15531680) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one
PubChem CID15531680
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name(4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one
SMILESCCCC[C@H]1NC(=O)O[C@@H]1CCl
InChIInChI=1S/C8H14ClNO2/c1-2-3-4-6-7(5-9)12-8(11)10-6/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyACDKSFLULSEDKZ-RNFRBKRXSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-(hydroxymethyl)-4-pentyl-1,3-oxazolidin-2-one
CID 10797671
5-(hydroxymethyl)-4-pentadecyl-1,3-oxazolidin-2-one
CID 15847421
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654
(4R)-5-(chloromethyl)-4-methyl-1,3-oxazolidin-2-one
CID 118216476
(4R,5S)-4-methyl-5-propyl-1,3-oxazolidin-2-one
CID 55298752
(4S,5R)-5-butyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 175653837
(4S,5S)-5-(piperidin-1-ylmethyl)-4-propyl-1,3-oxazolidin-2-one
CID 102227097
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
(4S,5S)-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
CID 14310923
(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 15698621
(4S,5S,6S)-6-butyl-4,5-dimethylpiperidin-2-one
CID 15315592
3-butyloxiran-2-one
CID 18762090

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one (CID 15531680) is (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one is CCCC[C@H]1NC(=O)O[C@@H]1CCl.
What is the InChIKey of (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one?
The InChIKey is ACDKSFLULSEDKZ-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-2-3-4-6-7(5-9)12-8(11)10-6/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one?
(4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one has a molecular weight of 191.66 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-butyl-5-(chloromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 15531680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).