1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone

C14H18N2O5 — CID 74223665

IUPAC1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@@H](COc2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C14H18N2O5/c1-10(17)15-12(9-21-14(15,2)3)8-20-13-6-4-11(5-7-13)16(18)19/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyXZFHPEYJEWQZMM-LBPRGKRZSA-N
MW294.31 g/mol
LogP1.96
Rot. Bonds4

About 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone

1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone (PubChem CID 74223665) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone
PubChem CID74223665
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@@H](COc2ccc([N+](=O)[O-])cc2)COC1(C)C
InChIInChI=1S/C14H18N2O5/c1-10(17)15-12(9-21-14(15,2)3)8-20-13-6-4-11(5-7-13)16(18)19/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyXZFHPEYJEWQZMM-LBPRGKRZSA-N
XLogP1.96
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone (CID 74223665) is 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone is CC(=O)N1[C@@H](COc2ccc([N+](=O)[O-])cc2)COC1(C)C.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is XZFHPEYJEWQZMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10(17)15-12(9-21-14(15,2)3)8-20-13-6-4-11(5-7-13)16(18)19/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone?
1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 294.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 74223665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).