3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline

C42H50F2N6O7 — CID 161482764

IUPAC3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline
SMILESCC(C)(C)NC(=O)C(=O)c1cc(C(=O)O)c2n1CCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CCC3)ccc1F
InChIInChI=1S/C21H24FN3O3.C14H18N2O4.C7H8FN/c1-12-10-13(7-8-15(12)22)23-19(27)14-11-17(25-9-5-6-16(14)25)18(26)20(28)24-21(2,3)4;1-14(2,3)15-12(18)11(17)10-7-8(13(19)20)9-5-4-6-16(9)10;1-5-4-6(9)2-3-7(5)8/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,27)(H,24,28);7H,4-6H2,1-3H3,(H,15,18)(H,19,20);2-4H,9H2,1H3
InChIKeyWEOUFTVJVOLFSG-UHFFFAOYSA-N
MW788.89 g/mol
LogP6.18
Rot. Bonds7

About 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline

3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline (PubChem CID 161482764) has the molecular formula C42H50F2N6O7 and a molecular weight of 788.89 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline
PubChem CID161482764
Molecular FormulaC42H50F2N6O7
Molecular Weight788.89 g/mol
Exact Mass788.37
IUPAC Name3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline
SMILESCC(C)(C)NC(=O)C(=O)c1cc(C(=O)O)c2n1CCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CCC3)ccc1F
InChIInChI=1S/C21H24FN3O3.C14H18N2O4.C7H8FN/c1-12-10-13(7-8-15(12)22)23-19(27)14-11-17(25-9-5-6-16(14)25)18(26)20(28)24-21(2,3)4;1-14(2,3)15-12(18)11(17)10-7-8(13(19)20)9-5-4-6-16(9)10;1-5-4-6(9)2-3-7(5)8/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,27)(H,24,28);7H,4-6H2,1-3H3,(H,15,18)(H,19,20);2-4H,9H2,1H3
InChIKeyWEOUFTVJVOLFSG-UHFFFAOYSA-N
XLogP6.18
TPSA194.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.89
LogP ≤ 56.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline?
The IUPAC name of 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline (CID 161482764) is 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline.
What is the SMILES notation for 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline?
The canonical SMILES for 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline is CC(C)(C)NC(=O)C(=O)c1cc(C(=O)O)c2n1CCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CCC3)ccc1F.
What is the InChIKey of 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline?
The InChIKey is WEOUFTVJVOLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3.C14H18N2O4.C7H8FN/c1-12-10-13(7-8-15(12)22)23-19(27)14-11-17(25-9-5-6-16(14)25)18(26)20(28)24-21(2,3)4;1-14(2,3)15-12(18)11(17)10-7-8(13(19)20)9-5-4-6-16(9)10;1-5-4-6(9)2-3-7(5)8/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,27)(H,24,28);7H,4-6H2,1-3H3,(H,15,18)(H,19,20);2-4H,9H2,1H3.
What are the key properties of 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline?
3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline has a molecular weight of 788.89 g/mol, XLogP of 6.18, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;4-fluoro-3-methylaniline is sourced from PubChem (CID 161482764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).