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

C12H21NO3 — CID 10878892

IUPAC(4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)9-7-16-11(15)13(9)10(14)6-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1
InChIKeyGKOSECXHARTWLQ-SECBINFHSA-N
MW227.30 g/mol
LogP2.43
Rot. Bonds2

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

(4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10878892) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10878892
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)9-7-16-11(15)13(9)10(14)6-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1
InChIKeyGKOSECXHARTWLQ-SECBINFHSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Isopropyl-3-propionyl-2-oxazolidinone
CID 190974
US10214537, Example 158
CID 57765494
(4S)-4-(1-Methylethyl)-3-(5,5,5-trifluoro-1-oxopentyl)-2-oxazolidinone
CID 68315009
(4R)-3-Propanoyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
CID 643512
(S)-(+)-4-Isopropyl-3-propionyl-2-oxazolidinone
CID 853160
(4S)-3-[(2S)-2-fluorohexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135055249
(4S)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135056187
(4S)-3-Butanoyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
CID 10330387
(S)-4-Isopropyl-3-(3-methylbutanoyl)oxazolidin-2-one
CID 10856824
N-acetyl-(4s)-isopropyl 2-oxazolidinone
CID 11126719
(4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11615658
(4S)-3-hexanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14939235

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10878892) is (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)CC(C)(C)C.
What is the InChIKey of (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GKOSECXHARTWLQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)9-7-16-11(15)13(9)10(14)6-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1.
What are the key properties of (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 227.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3,3-dimethylbutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10878892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).