2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one

C12H21N3O2 — CID 91102087

IUPAC2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one
SMILESCC(=[N+]=[N-])C(=O)N1[C@@H](CC(C)C)COC1(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)6-10-7-17-12(4,5)15(10)11(16)9(3)14-13/h8,10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyPDHLLTDWKMONQO-JTQLQIEISA-N
MW239.32 g/mol
LogP1.69
Rot. Bonds3

About 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one

2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one (PubChem CID 91102087) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one
PubChem CID91102087
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one
SMILESCC(=[N+]=[N-])C(=O)N1[C@@H](CC(C)C)COC1(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)6-10-7-17-12(4,5)15(10)11(16)9(3)14-13/h8,10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyPDHLLTDWKMONQO-JTQLQIEISA-N
XLogP1.69
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one?
The IUPAC name of 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one (CID 91102087) is 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one.
What is the SMILES notation for 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one?
The canonical SMILES for 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one is CC(=[N+]=[N-])C(=O)N1[C@@H](CC(C)C)COC1(C)C.
What is the InChIKey of 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one?
The InChIKey is PDHLLTDWKMONQO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)6-10-7-17-12(4,5)15(10)11(16)9(3)14-13/h8,10H,6-7H2,1-5H3/t10-/m0/s1.
What are the key properties of 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one?
2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one has a molecular weight of 239.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-[(4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]propan-1-one is sourced from PubChem (CID 91102087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).