(4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one

C9H17NO2 — CID 22215436

IUPAC(4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one
SMILESCC(C)CC[C@@H]1NC(=O)O[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-6(2)4-5-8-7(3)12-9(11)10-8/h6-8H,4-5H2,1-3H3,(H,10,11)/t7-,8+/m1/s1
InChIKeyKDTQWSXUZNMYJH-SFYZADRCSA-N
MW171.24 g/mol
LogP1.92
Rot. Bonds3

About (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one

(4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one (PubChem CID 22215436) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one
PubChem CID22215436
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one
SMILESCC(C)CC[C@@H]1NC(=O)O[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-6(2)4-5-8-7(3)12-9(11)10-8/h6-8H,4-5H2,1-3H3,(H,10,11)/t7-,8+/m1/s1
InChIKeyKDTQWSXUZNMYJH-SFYZADRCSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one (CID 22215436) is (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one is CC(C)CC[C@@H]1NC(=O)O[C@@H]1C.
What is the InChIKey of (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one?
The InChIKey is KDTQWSXUZNMYJH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)4-5-8-7(3)12-9(11)10-8/h6-8H,4-5H2,1-3H3,(H,10,11)/t7-,8+/m1/s1.
What are the key properties of (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one?
(4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one has a molecular weight of 171.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-4-(3-methylbutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 22215436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).