1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione

C12H21NO3 — CID 15439925

IUPAC1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1[C@@H](C(C)C)COC1(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)10-7-16-12(4,5)13(10)11(15)6-9(3)14/h8,10H,6-7H2,1-5H3/t10-/m1/s1
InChIKeyCUUABXBVODNHGQ-SNVBAGLBSA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds3

About 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione

1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione (PubChem CID 15439925) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione
PubChem CID15439925
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1[C@@H](C(C)C)COC1(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)10-7-16-12(4,5)13(10)11(15)6-9(3)14/h8,10H,6-7H2,1-5H3/t10-/m1/s1
InChIKeyCUUABXBVODNHGQ-SNVBAGLBSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione?
The IUPAC name of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione (CID 15439925) is 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione is CC(=O)CC(=O)N1[C@@H](C(C)C)COC1(C)C.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione?
The InChIKey is CUUABXBVODNHGQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)10-7-16-12(4,5)13(10)11(15)6-9(3)14/h8,10H,6-7H2,1-5H3/t10-/m1/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione?
1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione has a molecular weight of 227.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,3-dione is sourced from PubChem (CID 15439925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).