(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one

C18H20F3NO3 — CID 135022845

IUPAC(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)C(F)(F)F
InChIInChI=1S/C18H20F3NO3/c1-3-7-15(12(2)18(19,20)21)16(23)22-14(11-25-17(22)24)10-13-8-5-4-6-9-13/h3-6,8-9,12,14-15H,1,7,10-11H2,2H3/t12-,14+,15+/m1/s1
InChIKeyUSAXPWMBWDPTMH-SNPRPXQTSA-N
MW355.36 g/mol
LogP3.97
Rot. Bonds6

About (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 135022845) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID135022845
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)C(F)(F)F
InChIInChI=1S/C18H20F3NO3/c1-3-7-15(12(2)18(19,20)21)16(23)22-14(11-25-17(22)24)10-13-8-5-4-6-9-13/h3-6,8-9,12,14-15H,1,7,10-11H2,2H3/t12-,14+,15+/m1/s1
InChIKeyUSAXPWMBWDPTMH-SNPRPXQTSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 135022845) is (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is C=CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)C(F)(F)F.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is USAXPWMBWDPTMH-SNPRPXQTSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-3-7-15(12(2)18(19,20)21)16(23)22-14(11-25-17(22)24)10-13-8-5-4-6-9-13/h3-6,8-9,12,14-15H,1,7,10-11H2,2H3/t12-,14+,15+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 355.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135022845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).