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

C19H23NO5 — CID 88931547

IUPACN-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide
SMILESCC1([C@H]2[C@H](O)C(=O)CC[C@]23CO3)O[C@@H]1CC(=O)NCc1ccccc1
InChIInChI=1S/C19H23NO5/c1-18(17-16(23)13(21)7-8-19(17)11-24-19)14(25-18)9-15(22)20-10-12-5-3-2-4-6-12/h2-6,14,16-17,23H,7-11H2,1H3,(H,20,22)/t14-,16-,17-,18?,19+/m1/s1
InChIKeyGGWJCEOREVBCRM-MIHUCIJVSA-N
MW345.40 g/mol
LogP0.96
Rot. Bonds5

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

N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide (PubChem CID 88931547) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide
PubChem CID88931547
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC NameN-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide
SMILESCC1([C@H]2[C@H](O)C(=O)CC[C@]23CO3)O[C@@H]1CC(=O)NCc1ccccc1
InChIInChI=1S/C19H23NO5/c1-18(17-16(23)13(21)7-8-19(17)11-24-19)14(25-18)9-15(22)20-10-12-5-3-2-4-6-12/h2-6,14,16-17,23H,7-11H2,1H3,(H,20,22)/t14-,16-,17-,18?,19+/m1/s1
InChIKeyGGWJCEOREVBCRM-MIHUCIJVSA-N
XLogP0.96
TPSA91.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(3R,4S,5S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;bis(2-[(2R,3R)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetic acid)
CID 160814629
N-benzyl-2-(4-ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)acetamide
CID 53244782
N-benzyl-4,4-dimethyl-1,3-oxazolidine-3-carboxamide
CID 110749603
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421
1-benzyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742697
[(3R,4S,5S,6R)-4-[(2R,3R)-3-benzyl-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6918503
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-benzylacetamide
CID 120772947
N-benzyl-2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 1352347
N-benzyl-2-[(2,2-dimethylcyclopentyl)amino]acetamide
CID 79859713
N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
(4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 907016

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide (CID 88931547) is N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide is CC1([C@H]2[C@H](O)C(=O)CC[C@]23CO3)O[C@@H]1CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
The InChIKey is GGWJCEOREVBCRM-MIHUCIJVSA-N. The full InChI is InChI=1S/C19H23NO5/c1-18(17-16(23)13(21)7-8-19(17)11-24-19)14(25-18)9-15(22)20-10-12-5-3-2-4-6-12/h2-6,14,16-17,23H,7-11H2,1H3,(H,20,22)/t14-,16-,17-,18?,19+/m1/s1.
What are the key properties of N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide?
N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide has a molecular weight of 345.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R)-3-[(3R,4S,5S)-5-hydroxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetamide is sourced from PubChem (CID 88931547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).