tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

C31H34F3N3O6 — CID 66587716

IUPACtert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
SMILESCC=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)OC(C)(C)C)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N3O6/c1-5-10-22-26(37-24(18-42-29(37)41)20-12-7-6-8-13-20)28(40)36(22)23(16-25(38)43-30(2,3)4)27(39)35-17-19-11-9-14-21(15-19)31(32,33)34/h5-15,22-24,26H,16-18H2,1-4H3,(H,35,39)/t22?,23?,24-,26?/m1/s1
InChIKeyOMMGTABIANHEKY-NTEQPAQKSA-N
MW601.62 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (PubChem CID 66587716) has the molecular formula C31H34F3N3O6 and a molecular weight of 601.62 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
PubChem CID66587716
Molecular FormulaC31H34F3N3O6
Molecular Weight601.62 g/mol
Exact Mass601.24
IUPAC Nametert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
SMILESCC=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)OC(C)(C)C)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N3O6/c1-5-10-22-26(37-24(18-42-29(37)41)20-12-7-6-8-13-20)28(40)36(22)23(16-25(38)43-30(2,3)4)27(39)35-17-19-11-9-14-21(15-19)31(32,33)34/h5-15,22-24,26H,16-18H2,1-4H3,(H,35,39)/t22?,23?,24-,26?/m1/s1
InChIKeyOMMGTABIANHEKY-NTEQPAQKSA-N
XLogP4.77
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
The IUPAC name of tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (CID 66587716) is tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.
What is the SMILES notation for tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
The canonical SMILES for tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is CC=CC1C(N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1C(CC(=O)OC(C)(C)C)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
The InChIKey is OMMGTABIANHEKY-NTEQPAQKSA-N. The full InChI is InChI=1S/C31H34F3N3O6/c1-5-10-22-26(37-24(18-42-29(37)41)20-12-7-6-8-13-20)28(40)36(22)23(16-25(38)43-30(2,3)4)27(39)35-17-19-11-9-14-21(15-19)31(32,33)34/h5-15,22-24,26H,16-18H2,1-4H3,(H,35,39)/t22?,23?,24-,26?/m1/s1.
What are the key properties of tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate has a molecular weight of 601.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-prop-1-enylazetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is sourced from PubChem (CID 66587716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).