(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C16H17N3O4 — CID 31628683

IUPAC(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@@]1(C)NC(=O)N(CC(=O)OCc2cccc(C#N)c2)C1=O
InChIInChI=1S/C16H17N3O4/c1-3-16(2)14(21)19(15(22)18-16)9-13(20)23-10-12-6-4-5-11(7-12)8-17/h4-7H,3,9-10H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyNPTBSZZURYNWDI-MRXNPFEDSA-N
MW315.33 g/mol
LogP1.32
Rot. Bonds5

About (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 31628683) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID31628683
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@@]1(C)NC(=O)N(CC(=O)OCc2cccc(C#N)c2)C1=O
InChIInChI=1S/C16H17N3O4/c1-3-16(2)14(21)19(15(22)18-16)9-13(20)23-10-12-6-4-5-11(7-12)8-17/h4-7H,3,9-10H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyNPTBSZZURYNWDI-MRXNPFEDSA-N
XLogP1.32
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.32
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-cyanophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628687
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 24693226
(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9485771
(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955418
(4-phenylphenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794225
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793526
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
(4-bromo-2-fluorophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793439
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793599
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793598
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793448
2-(4-chlorophenoxy)ethyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793385

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 31628683) is (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CC[C@@]1(C)NC(=O)N(CC(=O)OCc2cccc(C#N)c2)C1=O.
What is the InChIKey of (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is NPTBSZZURYNWDI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-16(2)14(21)19(15(22)18-16)9-13(20)23-10-12-6-4-5-11(7-12)8-17/h4-7H,3,9-10H2,1-2H3,(H,18,22)/t16-/m1/s1.
What are the key properties of (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 315.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 31628683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).