(2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H25N3O4 — CID 125147766

IUPAC(2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1(C)NC(=O)N(CCN2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)C1=O
InChIInChI=1S/C16H25N3O4/c1-16(2)14(22)19(15(23)17-16)8-7-18-11-6-4-3-5-10(11)9-12(18)13(20)21/h10-12H,3-9H2,1-2H3,(H,17,23)(H,20,21)/t10-,11-,12+/m1/s1
InChIKeyDUZYWJHLKZVKEV-UTUOFQBUSA-N
MW323.39 g/mol
LogP1.03
Rot. Bonds4

About (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125147766) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125147766
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1(C)NC(=O)N(CCN2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)C1=O
InChIInChI=1S/C16H25N3O4/c1-16(2)14(22)19(15(23)17-16)8-7-18-11-6-4-3-5-10(11)9-12(18)13(20)21/h10-12H,3-9H2,1-2H3,(H,17,23)(H,20,21)/t10-,11-,12+/m1/s1
InChIKeyDUZYWJHLKZVKEV-UTUOFQBUSA-N
XLogP1.03
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 94393094
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
(2S,3aR,7aR)-1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125153305
1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470309
1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471922
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125147766) is (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC1(C)NC(=O)N(CCN2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)C1=O.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DUZYWJHLKZVKEV-UTUOFQBUSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-16(2)14(22)19(15(23)17-16)8-7-18-11-6-4-3-5-10(11)9-12(18)13(20)21/h10-12H,3-9H2,1-2H3,(H,17,23)(H,20,21)/t10-,11-,12+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125147766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).