phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate

C24H21N2O5+ — CID 101224751

IUPACphenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate
SMILESO=C(C[n+]1cccc(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c1)Oc1ccccc1
InChIInChI=1S/C24H21N2O5/c27-22(31-21-11-5-2-6-12-21)16-25-13-7-10-19(15-25)23(28)26-20(17-30-24(26)29)14-18-8-3-1-4-9-18/h1-13,15,20H,14,16-17H2/q+1/t20-/m0/s1
InChIKeyCYXPXDVLXQUZTJ-FQEVSTJZSA-N
MW417.44 g/mol
LogP2.78
Rot. Bonds6

About phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate

phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate (PubChem CID 101224751) has the molecular formula C24H21N2O5+ and a molecular weight of 417.44 g/mol. Its IUPAC name is phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate
PubChem CID101224751
Molecular FormulaC24H21N2O5+
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Namephenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate
SMILESO=C(C[n+]1cccc(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c1)Oc1ccccc1
InChIInChI=1S/C24H21N2O5/c27-22(31-21-11-5-2-6-12-21)16-25-13-7-10-19(15-25)23(28)26-20(17-30-24(26)29)14-18-8-3-1-4-9-18/h1-13,15,20H,14,16-17H2/q+1/t20-/m0/s1
InChIKeyCYXPXDVLXQUZTJ-FQEVSTJZSA-N
XLogP2.78
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
CID 135041190
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
phenyl 2-pyridin-1-ium-1-ylacetate
CID 19773627
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4S)-4-benzyl-3-pent-4-ynoyl-1,3-oxazolidin-2-one
CID 102401586
(4S)-3-[2-(3-benzoylphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15935410
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate?
The IUPAC name of phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate (CID 101224751) is phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate?
The canonical SMILES for phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate is O=C(C[n+]1cccc(C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate?
The InChIKey is CYXPXDVLXQUZTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N2O5/c27-22(31-21-11-5-2-6-12-21)16-25-13-7-10-19(15-25)23(28)26-20(17-30-24(26)29)14-18-8-3-1-4-9-18/h1-13,15,20H,14,16-17H2/q+1/t20-/m0/s1.
What are the key properties of phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate?
phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate has a molecular weight of 417.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 101224751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).