N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide

C20H25NO5 — CID 126591775

IUPACN-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide
SMILESCO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC(=O)NCc1ccccc1
InChIInChI=1S/C20H25NO5/c1-19(18-17(24-2)14(22)8-9-20(18)12-25-20)15(26-19)10-16(23)21-11-13-6-4-3-5-7-13/h3-7,15,17-18H,8-12H2,1-2H3,(H,21,23)/t15-,17-,18-,19-,20+/m1/s1
InChIKeyXOIFBOJQNXSAGJ-RUGGUXRKSA-N
MW359.42 g/mol
LogP1.61
Rot. Bonds6

About N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide

N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide (PubChem CID 126591775) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide
PubChem CID126591775
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC NameN-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide
SMILESCO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC(=O)NCc1ccccc1
InChIInChI=1S/C20H25NO5/c1-19(18-17(24-2)14(22)8-9-20(18)12-25-20)15(26-19)10-16(23)21-11-13-6-4-3-5-7-13/h3-7,15,17-18H,8-12H2,1-2H3,(H,21,23)/t15-,17-,18-,19-,20+/m1/s1
InChIKeyXOIFBOJQNXSAGJ-RUGGUXRKSA-N
XLogP1.61
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide (CID 126591775) is N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide is CO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
The InChIKey is XOIFBOJQNXSAGJ-RUGGUXRKSA-N. The full InChI is InChI=1S/C20H25NO5/c1-19(18-17(24-2)14(22)8-9-20(18)12-25-20)15(26-19)10-16(23)21-11-13-6-4-3-5-7-13/h3-7,15,17-18H,8-12H2,1-2H3,(H,21,23)/t15-,17-,18-,19-,20+/m1/s1.
What are the key properties of N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide has a molecular weight of 359.42 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R,3S)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide is sourced from PubChem (CID 126591775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).