(4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione

C15H17NO5 — CID 154710277

IUPAC(4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione
SMILESC[C@@H]1C(=O)N[C@]2(COC2=O)[C@@]1(O)COCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10-12(17)16-14(8-21-13(14)18)15(10,19)9-20-7-11-5-3-2-4-6-11/h2-6,10,19H,7-9H2,1H3,(H,16,17)/t10-,14+,15-/m1/s1
InChIKeyKUKLUTNHFMJQNC-WKPIXPDZSA-N
MW291.30 g/mol
LogP-0.00
Rot. Bonds4

About (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione

(4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione (PubChem CID 154710277) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione.

Molecular Properties

Compound Name(4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione
PubChem CID154710277
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione
SMILESC[C@@H]1C(=O)N[C@]2(COC2=O)[C@@]1(O)COCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10-12(17)16-14(8-21-13(14)18)15(10,19)9-20-7-11-5-3-2-4-6-11/h2-6,10,19H,7-9H2,1H3,(H,16,17)/t10-,14+,15-/m1/s1
InChIKeyKUKLUTNHFMJQNC-WKPIXPDZSA-N
XLogP-0.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
benzyl (2R,3S)-3-hydroxy-4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 72375350
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
(2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 134931267
Benzyl 3,4-dihydroxy-4-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 139214875
Benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 139214876
Benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 139214877
benzyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 58610455
tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 58773475

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
The IUPAC name of (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione (CID 154710277) is (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione.
What is the SMILES notation for (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
The canonical SMILES for (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione is C[C@@H]1C(=O)N[C@]2(COC2=O)[C@@]1(O)COCc1ccccc1.
What is the InChIKey of (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
The InChIKey is KUKLUTNHFMJQNC-WKPIXPDZSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10-12(17)16-14(8-21-13(14)18)15(10,19)9-20-7-11-5-3-2-4-6-11/h2-6,10,19H,7-9H2,1H3,(H,16,17)/t10-,14+,15-/m1/s1.
What are the key properties of (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione?
(4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione has a molecular weight of 291.30 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R)-8-hydroxy-7-methyl-8-(phenylmethoxymethyl)-2-oxa-5-azaspiro[3.4]octane-3,6-dione is sourced from PubChem (CID 154710277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).