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

C19H22F3NO3 — CID 135022745

IUPAC(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F
InChIInChI=1S/C19H22F3NO3/c1-3-8-15(16(4-2)19(20,21)22)17(24)23-14(12-26-18(23)25)11-13-9-6-5-7-10-13/h3,5-7,9-10,14-16H,1,4,8,11-12H2,2H3/t14-,15-,16+/m0/s1
InChIKeyOHRMTMQRMKYTBJ-HRCADAONSA-N
MW369.38 g/mol
LogP4.36
Rot. Bonds7

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

(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 135022745) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID135022745
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F
InChIInChI=1S/C19H22F3NO3/c1-3-8-15(16(4-2)19(20,21)22)17(24)23-14(12-26-18(23)25)11-13-9-6-5-7-10-13/h3,5-7,9-10,14-16H,1,4,8,11-12H2,2H3/t14-,15-,16+/m0/s1
InChIKeyOHRMTMQRMKYTBJ-HRCADAONSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.36
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-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 135022745) is (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-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-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-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](CC)C(F)(F)F.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is OHRMTMQRMKYTBJ-HRCADAONSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-3-8-15(16(4-2)19(20,21)22)17(24)23-14(12-26-18(23)25)11-13-9-6-5-7-10-13/h3,5-7,9-10,14-16H,1,4,8,11-12H2,2H3/t14-,15-,16+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 369.38 g/mol, XLogP of 4.36, 7 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-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135022745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).