tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate

C25H34BrF2N3O5 — CID 163388526

IUPACtert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C(/N=C/c1c(C(F)F)cc(Br)c(C)c1N)C(=O)[C@@H]1CCC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BrF2N3O5/c1-8-35-22(33)19(30-12-15-14(21(27)28)11-16(26)13(2)18(15)29)20(32)17-9-10-25(6,7)31(17)23(34)36-24(3,4)5/h11-12,17,19,21H,8-10,29H2,1-7H3/b30-12+/t17-,19?/m0/s1
InChIKeyVSMOCLVLYCKXTB-PPWCYGFKSA-N
MW574.46 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 163388526) has the molecular formula C25H34BrF2N3O5 and a molecular weight of 574.46 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID163388526
Molecular FormulaC25H34BrF2N3O5
Molecular Weight574.46 g/mol
Exact Mass573.16
IUPAC Nametert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C(/N=C/c1c(C(F)F)cc(Br)c(C)c1N)C(=O)[C@@H]1CCC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BrF2N3O5/c1-8-35-22(33)19(30-12-15-14(21(27)28)11-16(26)13(2)18(15)29)20(32)17-9-10-25(6,7)31(17)23(34)36-24(3,4)5/h11-12,17,19,21H,8-10,29H2,1-7H3/b30-12+/t17-,19?/m0/s1
InChIKeyVSMOCLVLYCKXTB-PPWCYGFKSA-N
XLogP5.38
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate
CID 163388523
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate
CID 163388493
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl (5R)-5-[(R)-(2-fluoro-3-methylphenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 155134824
tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
CID 166536888
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate
CID 175949987
tert-butyl (5R)-5-[(3-amino-2-fluorophenyl)-hydroxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;pyrrolidin-1-amine
CID 155694898
tert-butyl (4S)-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91092625
tert-butyl 9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecane-3-carboxylate
CID 178069186

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 163388526) is tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate is CCOC(=O)C(/N=C/c1c(C(F)F)cc(Br)c(C)c1N)C(=O)[C@@H]1CCC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is VSMOCLVLYCKXTB-PPWCYGFKSA-N. The full InChI is InChI=1S/C25H34BrF2N3O5/c1-8-35-22(33)19(30-12-15-14(21(27)28)11-16(26)13(2)18(15)29)20(32)17-9-10-25(6,7)31(17)23(34)36-24(3,4)5/h11-12,17,19,21H,8-10,29H2,1-7H3/b30-12+/t17-,19?/m0/s1.
What are the key properties of tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 574.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163388526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).