(4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate

C23H28F2N4O8 — CID 159910061

IUPAC(4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate
SMILESCC1(C)C[C@]2(NC(=O)NC2=O)C2C1C2(F)C(=O)O.COC(=O)C1(F)C2C1[C@]1(CC2(C)C)NC(=O)NC1=O
InChIInChI=1S/C12H15FN2O4.C11H13FN2O4/c1-10(2)4-11(7(16)14-9(18)15-11)6-5(10)12(6,13)8(17)19-3;1-9(2)3-10(6(15)13-8(18)14-10)5-4(9)11(5,12)7(16)17/h5-6H,4H2,1-3H3,(H2,14,15,16,18);4-5H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18)/t5?,6?,11-,12?;4?,5?,10-,11?/m00/s1
InChIKeyNXBPDGHGDGDDHA-VVUOWFMASA-N
MW526.49 g/mol
LogP0.16
Rot. Bonds2

About (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate

(4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate (PubChem CID 159910061) has the molecular formula C23H28F2N4O8 and a molecular weight of 526.49 g/mol. Its IUPAC name is (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate.

Molecular Properties

Compound Name(4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate
PubChem CID159910061
Molecular FormulaC23H28F2N4O8
Molecular Weight526.49 g/mol
Exact Mass526.19
IUPAC Name(4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate
SMILESCC1(C)C[C@]2(NC(=O)NC2=O)C2C1C2(F)C(=O)O.COC(=O)C1(F)C2C1[C@]1(CC2(C)C)NC(=O)NC1=O
InChIInChI=1S/C12H15FN2O4.C11H13FN2O4/c1-10(2)4-11(7(16)14-9(18)15-11)6-5(10)12(6,13)8(17)19-3;1-9(2)3-10(6(15)13-8(18)14-10)5-4(9)11(5,12)7(16)17/h5-6H,4H2,1-3H3,(H2,14,15,16,18);4-5H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18)/t5?,6?,11-,12?;4?,5?,10-,11?/m00/s1
InChIKeyNXBPDGHGDGDDHA-VVUOWFMASA-N
XLogP0.16
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate?
The IUPAC name of (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate (CID 159910061) is (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate.
What is the SMILES notation for (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate?
The canonical SMILES for (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate is CC1(C)C[C@]2(NC(=O)NC2=O)C2C1C2(F)C(=O)O.COC(=O)C1(F)C2C1[C@]1(CC2(C)C)NC(=O)NC1=O.
What is the InChIKey of (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate?
The InChIKey is NXBPDGHGDGDDHA-VVUOWFMASA-N. The full InChI is InChI=1S/C12H15FN2O4.C11H13FN2O4/c1-10(2)4-11(7(16)14-9(18)15-11)6-5(10)12(6,13)8(17)19-3;1-9(2)3-10(6(15)13-8(18)14-10)5-4(9)11(5,12)7(16)17/h5-6H,4H2,1-3H3,(H2,14,15,16,18);4-5H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18)/t5?,6?,11-,12?;4?,5?,10-,11?/m00/s1.
What are the key properties of (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate?
(4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate has a molecular weight of 526.49 g/mol, XLogP of 0.16, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylic acid;methyl (4S)-6-fluoro-2,2-dimethyl-2',5'-dioxospiro[bicyclo[3.1.0]hexane-4,4'-imidazolidine]-6-carboxylate is sourced from PubChem (CID 159910061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).