(4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one

C21H22ClNO3 — CID 10785479

IUPAC(4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H](c1ccccc1)[C@H](Cl)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-2-18(16-11-7-4-8-12-16)19(22)20(24)23-17(14-26-21(23)25)13-15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18-,19-/m0/s1
InChIKeyXTEOBJHBPACUAH-FHWLQOOXSA-N
MW371.86 g/mol
LogP4.38
Rot. Bonds6

About (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one (PubChem CID 10785479) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one
PubChem CID10785479
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H](c1ccccc1)[C@H](Cl)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-2-18(16-11-7-4-8-12-16)19(22)20(24)23-17(14-26-21(23)25)13-15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18-,19-/m0/s1
InChIKeyXTEOBJHBPACUAH-FHWLQOOXSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one (CID 10785479) is (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one is CC[C@@H](c1ccccc1)[C@H](Cl)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is XTEOBJHBPACUAH-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-2-18(16-11-7-4-8-12-16)19(22)20(24)23-17(14-26-21(23)25)13-15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 371.86 g/mol, XLogP of 4.38, 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,3S)-2-chloro-3-phenylpentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10785479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).