tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

C18H25F2N3O3 — CID 66970978

IUPACtert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@@H]1C[C@H](Nc2ccc(F)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2N3O3/c1-18(2,3)26-17(25)23-10-12(9-15(23)16(24)22(4)5)21-14-7-6-11(19)8-13(14)20/h6-8,12,15,21H,9-10H2,1-5H3/t12-,15-/m0/s1
InChIKeyBSCQYLLDCFDGLH-WFASDCNBSA-N
MW369.41 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 66970978) has the molecular formula C18H25F2N3O3 and a molecular weight of 369.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID66970978
Molecular FormulaC18H25F2N3O3
Molecular Weight369.41 g/mol
Exact Mass369.19
IUPAC Nametert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@@H]1C[C@H](Nc2ccc(F)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2N3O3/c1-18(2,3)26-17(25)23-10-12(9-15(23)16(24)22(4)5)21-14-7-6-11(19)8-13(14)20/h6-8,12,15,21H,9-10H2,1-5H3/t12-,15-/m0/s1
InChIKeyBSCQYLLDCFDGLH-WFASDCNBSA-N
XLogP2.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169073264
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
4-(2,4-difluoroanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83262257
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (CID 66970978) is tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is CN(C)C(=O)[C@@H]1C[C@H](Nc2ccc(F)cc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is BSCQYLLDCFDGLH-WFASDCNBSA-N. The full InChI is InChI=1S/C18H25F2N3O3/c1-18(2,3)26-17(25)23-10-12(9-15(23)16(24)22(4)5)21-14-7-6-11(19)8-13(14)20/h6-8,12,15,21H,9-10H2,1-5H3/t12-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 369.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66970978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).