1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C19H21N3O5 — CID 9457179

IUPAC1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCc1nc3ccccc3o1)C2=O
InChIInChI=1S/C19H21N3O5/c1-12-6-4-5-9-19(12)17(24)22(18(25)21-19)10-16(23)26-11-15-20-13-7-2-3-8-14(13)27-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,25)/t12-,19-/m0/s1
InChIKeyOUXSMAJDMYZDRL-BUXKBTBVSA-N
MW371.39 g/mol
LogP2.37
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 9457179) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID9457179
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCc1nc3ccccc3o1)C2=O
InChIInChI=1S/C19H21N3O5/c1-12-6-4-5-9-19(12)17(24)22(18(25)21-19)10-16(23)26-11-15-20-13-7-2-3-8-14(13)27-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,25)/t12-,19-/m0/s1
InChIKeyOUXSMAJDMYZDRL-BUXKBTBVSA-N
XLogP2.37
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955672
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955413
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955605
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9071294
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 30177696
(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
(5R,6S)-3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41410569
phenacyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480580
(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 18272293
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
(2-phenoxyphenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955195

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 9457179) is 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCc1nc3ccccc3o1)C2=O.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is OUXSMAJDMYZDRL-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12-6-4-5-9-19(12)17(24)22(18(25)21-19)10-16(23)26-11-15-20-13-7-2-3-8-14(13)27-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,25)/t12-,19-/m0/s1.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 371.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 9457179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).