[(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate

C18H23NO6 — CID 164889173

IUPAC[(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(CCC(=O)Nc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO6/c1-12(20)23-11-17-16(24-13(2)21)10-15(25-17)8-9-18(22)19-14-6-4-3-5-7-14/h3-7,15-17H,8-11H2,1-2H3,(H,19,22)/t15?,16-,17+/m0/s1
InChIKeyYPMCPYLOVPBPFL-LRUHZDSUSA-N
MW349.38 g/mol
LogP2.06
Rot. Bonds7

About [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate

[(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate (PubChem CID 164889173) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate
PubChem CID164889173
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(CCC(=O)Nc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO6/c1-12(20)23-11-17-16(24-13(2)21)10-15(25-17)8-9-18(22)19-14-6-4-3-5-7-14/h3-7,15-17H,8-11H2,1-2H3,(H,19,22)/t15?,16-,17+/m0/s1
InChIKeyYPMCPYLOVPBPFL-LRUHZDSUSA-N
XLogP2.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxo-N-phenyl-5-propyltetrahydro-3-furancarboxamide
CID 4523608
oxolan-2-ylmethyl 6-(N-phenylcarbamoyl)cyclohex-3-enecarboxylate
CID 2832666
5-octyl-2-oxo-N-phenyltetrahydro-3-furancarboxamide
CID 4523466
2-Hydroxyethyl 8-anilino-8-oxooctanoate
CID 44356976
[(2R)-10-anilino-3,10-dioxodecan-2-yl] acetate
CID 172468786
Methyl suberanilate
CID 11265520
N-(4-fluorophenyl)-3-(oxolan-2-yl)propanamide
CID 45811994
5-butyl-2-oxo-N-phenyloxolane-3-carboxamide
CID 4523609
Boronic acid ligand
CID 129901982
(2R,3S,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889162
3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-phenylpropanamide
CID 164889179
(2R,3R,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889198

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate (CID 164889173) is [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(CCC(=O)Nc2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate?
The InChIKey is YPMCPYLOVPBPFL-LRUHZDSUSA-N. The full InChI is InChI=1S/C18H23NO6/c1-12(20)23-11-17-16(24-13(2)21)10-15(25-17)8-9-18(22)19-14-6-4-3-5-7-14/h3-7,15-17H,8-11H2,1-2H3,(H,19,22)/t15?,16-,17+/m0/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate?
[(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate has a molecular weight of 349.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-5-(3-anilino-3-oxopropyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 164889173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).