(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one

C20H23NO3 — CID 96531230

IUPAC(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one
SMILESC[C@@H]1C[C@H](Nc2cccc(COCCc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C20H23NO3/c1-15-12-19(20(22)24-15)21-18-9-5-8-17(13-18)14-23-11-10-16-6-3-2-4-7-16/h2-9,13,15,19,21H,10-12,14H2,1H3/t15-,19+/m1/s1
InChIKeyZARHNBMILZJWRV-BEFAXECRSA-N
MW325.41 g/mol
LogP3.56
Rot. Bonds7

About (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one

(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one (PubChem CID 96531230) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one
PubChem CID96531230
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one
SMILESC[C@@H]1C[C@H](Nc2cccc(COCCc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C20H23NO3/c1-15-12-19(20(22)24-15)21-18-9-5-8-17(13-18)14-23-11-10-16-6-3-2-4-7-16/h2-9,13,15,19,21H,10-12,14H2,1H3/t15-,19+/m1/s1
InChIKeyZARHNBMILZJWRV-BEFAXECRSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one
CID 95624679
3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile
CID 97212911
3-[3-(2-methoxyethoxymethyl)anilino]-1-methylpyrrolidine-2,5-dione
CID 60934098
3-[3-(2-methoxyethoxymethyl)anilino]pyrrolidine-2,5-dione
CID 60933972
2-(cyclopropylmethylamino)-N-[3-(2-phenylethoxymethyl)phenyl]acetamide;hydrochloride
CID 119754410
2-amino-2-(oxan-4-yl)-N-[3-(2-phenylethoxymethyl)phenyl]acetamide
CID 120790252
1-amino-N-[3-(2-phenylethoxymethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119754394
N-cyclopropyl-3-(2-methoxyethoxymethyl)aniline
CID 103439171
3-[3-(2-phenylethoxymethyl)anilino]pyrazine-2-carbonitrile
CID 133284293
(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one
CID 144995839
1-iodo-3-(2-phenylethoxymethyl)benzene
CID 59371407
2-amino-N-[3-(2-phenylethoxymethyl)phenyl]pentanamide;hydrochloride
CID 119306590

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one (CID 96531230) is (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one is C[C@@H]1C[C@H](Nc2cccc(COCCc3ccccc3)c2)C(=O)O1.
What is the InChIKey of (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one?
The InChIKey is ZARHNBMILZJWRV-BEFAXECRSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15-12-19(20(22)24-15)21-18-9-5-8-17(13-18)14-23-11-10-16-6-3-2-4-7-16/h2-9,13,15,19,21H,10-12,14H2,1H3/t15-,19+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one?
(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one has a molecular weight of 325.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one is sourced from PubChem (CID 96531230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).