ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate

C16H22N2O4 — CID 54056950

IUPACethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NN1[C@@H](Cc2ccccc2)COC1(C)C
InChIInChI=1S/C16H22N2O4/c1-4-21-15(20)14(19)17-18-13(11-22-16(18,2)3)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyLWXPACBINBXCJI-ZDUSSCGKSA-N
MW306.36 g/mol
LogP1.26
Rot. Bonds4

About ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate

ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate (PubChem CID 54056950) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate
PubChem CID54056950
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NN1[C@@H](Cc2ccccc2)COC1(C)C
InChIInChI=1S/C16H22N2O4/c1-4-21-15(20)14(19)17-18-13(11-22-16(18,2)3)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyLWXPACBINBXCJI-ZDUSSCGKSA-N
XLogP1.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate with MolForge

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Related Compounds

N'-[2-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethyl]oxamide
CID 174407433
[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate
CID 59034679
tert-butyl 4-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-4-oxo-2-[5-(4-phenylphenyl)furan-2-yl]butanoate
CID 70222397
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl (4R)-4-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10808764
1-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-[5-(4-phenylphenyl)furan-2-yl]ethane-1,2-dione
CID 18380414
1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-[5-(4-phenylphenyl)furan-2-yl]ethanone
CID 18341262
4-[(benzylamino)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 71255191
ethyl (2E,4E,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxohepta-2,4-dienoate
CID 10861963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate (CID 54056950) is ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)NN1[C@@H](Cc2ccccc2)COC1(C)C.
What is the InChIKey of ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate?
The InChIKey is LWXPACBINBXCJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-21-15(20)14(19)17-18-13(11-22-16(18,2)3)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate?
ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate has a molecular weight of 306.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate is sourced from PubChem (CID 54056950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).