(4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C9H17NO2 — CID 58967527

IUPAC(4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C)C(=O)OC1(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)7-9(3,4)12-8(11)10(7)5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyWNMOGFSYKPZUIB-ZETCQYMHSA-N
MW171.24 g/mol
LogP1.87
Rot. Bonds1

About (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 58967527) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID58967527
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C)C(=O)OC1(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)7-9(3,4)12-8(11)10(7)5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyWNMOGFSYKPZUIB-ZETCQYMHSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-4-Isopropyl-5,5-dimethyl-2-oxazolidinone
CID 11105613
(R)-(+)-4-Isopropyl-5,5-dimethyl-2-oxazolidinone
CID 10583042
US10214537, Example 158
CID 57765494
US10214537, Example 162
CID 58799596
tert-butyl (4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxylate
CID 139221159
4-Isopropyl-5,5-dimethyl-oxazolidin-2-one
CID 3612687
(4S)-3-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 132182255
(4S)-5,5-dimethyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854120
tert-butyl (4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 15426266
(4S)-3-acetyl-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134968267
lithium (4S)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-id-2-one
CID 138977832
3-(2-Fluoropropanoyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101892799

Frequently Asked Questions

What is the IUPAC name of (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 58967527) is (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C)C(=O)OC1(C)C.
What is the InChIKey of (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is WNMOGFSYKPZUIB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)7-9(3,4)12-8(11)10(7)5/h6-7H,1-5H3/t7-/m0/s1.
What are the key properties of (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 171.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,5,5-trimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58967527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).