2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione

C12H19NO4 — CID 10444361

IUPAC2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
SMILESCCC(=O)C(C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H19NO4/c1-5-10(14)8(4)11(15)13-9(7(2)3)6-17-12(13)16/h7-9H,5-6H2,1-4H3/t8?,9-/m1/s1
InChIKeySECUMJKLNCIDAT-YGPZHTELSA-N
MW241.29 g/mol
LogP1.61
Rot. Bonds4

About 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione

2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione (PubChem CID 10444361) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
PubChem CID10444361
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
SMILESCCC(=O)C(C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H19NO4/c1-5-10(14)8(4)11(15)13-9(7(2)3)6-17-12(13)16/h7-9H,5-6H2,1-4H3/t8?,9-/m1/s1
InChIKeySECUMJKLNCIDAT-YGPZHTELSA-N
XLogP1.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione with MolForge

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Related Compounds

(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
(4S)-3-[(2R,3S)-2-chloro-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13347887
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134899739
3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoic acid
CID 20779374
(4S)-3-[(2S)-2-(4-fluorophenyl)butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130277630

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione?
The IUPAC name of 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione (CID 10444361) is 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione.
What is the SMILES notation for 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione?
The canonical SMILES for 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione is CCC(=O)C(C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione?
The InChIKey is SECUMJKLNCIDAT-YGPZHTELSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-10(14)8(4)11(15)13-9(7(2)3)6-17-12(13)16/h7-9H,5-6H2,1-4H3/t8?,9-/m1/s1.
What are the key properties of 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione?
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione has a molecular weight of 241.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione is sourced from PubChem (CID 10444361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).