ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate

C16H19NO5 — CID 58897697

IUPACethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1C
InChIInChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13?/m0/s1
InChIKeyGFZFELCFSBCPDB-AMGKYWFPSA-N
MW305.33 g/mol
LogP1.92
Rot. Bonds6

About ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate

ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate (PubChem CID 58897697) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
PubChem CID58897697
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1C
InChIInChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13?/m0/s1
InChIKeyGFZFELCFSBCPDB-AMGKYWFPSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl)-4-phenylbutanal
CID 166811070
ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate
CID 14520362
ethyl (2S)-2-[(3S,5aR,9aS,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoate
CID 124918452
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate
CID 11186012
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione
CID 59119731
ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate
CID 155007175
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983525
2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
CID 101253204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate (CID 58897697) is ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1C.
What is the InChIKey of ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
The InChIKey is GFZFELCFSBCPDB-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate has a molecular weight of 305.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate is sourced from PubChem (CID 58897697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).