benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C25H23F3N2O5 — CID 74224785

IUPACbenzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(=O)N1C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C25H23F3N2O5/c26-19-8-6-17(22(27)23(19)28)7-9-21(31)29-12-10-18(11-13-29)30-20(15-35-25(30)33)24(32)34-14-16-4-2-1-3-5-16/h1-9,18,20H,10-15H2/b9-7+/t20-/m0/s1
InChIKeyWDWPUPNKHPWGSQ-JCOOBLOPSA-N
MW488.46 g/mol
LogP3.67
Rot. Bonds6

About benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 74224785) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID74224785
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Namebenzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(=O)N1C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C25H23F3N2O5/c26-19-8-6-17(22(27)23(19)28)7-9-21(31)29-12-10-18(11-13-29)30-20(15-35-25(30)33)24(32)34-14-16-4-2-1-3-5-16/h1-9,18,20H,10-15H2/b9-7+/t20-/m0/s1
InChIKeyWDWPUPNKHPWGSQ-JCOOBLOPSA-N
XLogP3.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 74224785) is benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(=O)N1C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is WDWPUPNKHPWGSQ-JCOOBLOPSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c26-19-8-6-17(22(27)23(19)28)7-9-21(31)29-12-10-18(11-13-29)30-20(15-35-25(30)33)24(32)34-14-16-4-2-1-3-5-16/h1-9,18,20H,10-15H2/b9-7+/t20-/m0/s1.
What are the key properties of benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 488.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74224785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).