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

C19H21N3O4 — CID 7955418

IUPAC(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCc1cccc(C#N)c1)C2=O
InChIInChI=1S/C19H21N3O4/c1-13-5-2-3-8-19(13)17(24)22(18(25)21-19)11-16(23)26-12-15-7-4-6-14(9-15)10-20/h4,6-7,9,13H,2-3,5,8,11-12H2,1H3,(H,21,25)/t13-,19+/m1/s1
InChIKeyOLODMEAOSKPWSZ-YJYMSZOUSA-N
MW355.39 g/mol
LogP2.10
Rot. Bonds4

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

(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7955418) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7955418
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCc1cccc(C#N)c1)C2=O
InChIInChI=1S/C19H21N3O4/c1-13-5-2-3-8-19(13)17(24)22(18(25)21-19)11-16(23)26-12-15-7-4-6-14(9-15)10-20/h4,6-7,9,13H,2-3,5,8,11-12H2,1H3,(H,21,25)/t13-,19+/m1/s1
InChIKeyOLODMEAOSKPWSZ-YJYMSZOUSA-N
XLogP2.10
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
N-(3-cyanophenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703513
N-(3-cyanophenyl)-2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703516
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469835
(3-cyanophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628687
(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628683
(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469843
(2-chloro-6-fluorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955778
3-(4-fluorophenoxy)propyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469448
3-(4-fluorophenoxy)propyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 42980820

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7955418) is (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-[(5S,6R)-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)OCc1cccc(C#N)c1)C2=O.
What is the InChIKey of (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is OLODMEAOSKPWSZ-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13-5-2-3-8-19(13)17(24)22(18(25)21-19)11-16(23)26-12-15-7-4-6-14(9-15)10-20/h4,6-7,9,13H,2-3,5,8,11-12H2,1H3,(H,21,25)/t13-,19+/m1/s1.
What are the key properties of (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 355.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7955418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).