[(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C16H23N3O4 — CID 7651944

IUPAC[(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)O[C@@H](C)C#N)C2=O
InChIInChI=1S/C16H23N3O4/c1-10-5-15(3,4)9-16(6-10)13(21)19(14(22)18-16)8-12(20)23-11(2)7-17/h10-11H,5-6,8-9H2,1-4H3,(H,18,22)/t10-,11-,16-/m0/s1
InChIKeyLWIXWRKTHRKGDT-MMPTUQATSA-N
MW321.38 g/mol
LogP1.58
Rot. Bonds3

About [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7651944) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7651944
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)O[C@@H](C)C#N)C2=O
InChIInChI=1S/C16H23N3O4/c1-10-5-15(3,4)9-16(6-10)13(21)19(14(22)18-16)8-12(20)23-11(2)7-17/h10-11H,5-6,8-9H2,1-4H3,(H,18,22)/t10-,11-,16-/m0/s1
InChIKeyLWIXWRKTHRKGDT-MMPTUQATSA-N
XLogP1.58
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.58
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

[4-(4-cyanophenyl)phenyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41169686
2-ethoxyethyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266650
2-ethoxyethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266651
2-ethoxyethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 119032165
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46543943
cyclohexylmethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 29458864
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651798
(2S)-4-methyl-2-[[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]pentanoic acid
CID 119361187
N-pentan-3-yl-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 41012688
N-methoxy-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43010885
[2-(cyclopropylamino)-2-oxoethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652096
N-(1-amino-4-methylpentan-2-yl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide;hydrochloride
CID 119587792

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7651944) is [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)O[C@@H](C)C#N)C2=O.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is LWIXWRKTHRKGDT-MMPTUQATSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-5-15(3,4)9-16(6-10)13(21)19(14(22)18-16)8-12(20)23-11(2)7-17/h10-11H,5-6,8-9H2,1-4H3,(H,18,22)/t10-,11-,16-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 321.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7651944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).