tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate

C27H34ClF2N3O4 — CID 70072322

IUPACtert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(NC(Cc2ccc(Cl)cc2CN2CCC[C@]2(C(N)=O)C(=O)OC(C)(C)C)C(F)F)cc1
InChIInChI=1S/C27H34ClF2N3O4/c1-26(2,3)37-25(35)27(24(31)34)12-5-13-33(27)16-18-14-19(28)7-6-17(18)15-22(23(29)30)32-20-8-10-21(36-4)11-9-20/h6-11,14,22-23,32H,5,12-13,15-16H2,1-4H3,(H2,31,34)/t22?,27-/m0/s1
InChIKeyFQKKBYNVCMVYTO-ZUILJJEPSA-N
MW538.04 g/mol
LogP4.80
Rot. Bonds10

About tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 70072322) has the molecular formula C27H34ClF2N3O4 and a molecular weight of 538.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID70072322
Molecular FormulaC27H34ClF2N3O4
Molecular Weight538.04 g/mol
Exact Mass537.22
IUPAC Nametert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(NC(Cc2ccc(Cl)cc2CN2CCC[C@]2(C(N)=O)C(=O)OC(C)(C)C)C(F)F)cc1
InChIInChI=1S/C27H34ClF2N3O4/c1-26(2,3)37-25(35)27(24(31)34)12-5-13-33(27)16-18-14-19(28)7-6-17(18)15-22(23(29)30)32-20-8-10-21(36-4)11-9-20/h6-11,14,22-23,32H,5,12-13,15-16H2,1-4H3,(H2,31,34)/t22?,27-/m0/s1
InChIKeyFQKKBYNVCMVYTO-ZUILJJEPSA-N
XLogP4.80
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.04
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 91550469
tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142755165
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
CID 15380986
2-(5-chloro-2-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 114843642
2-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 81146886
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one
CID 102167729
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
2-(3-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 71862052
[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate
CID 10439210

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate (CID 70072322) is tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate is COc1ccc(NC(Cc2ccc(Cl)cc2CN2CCC[C@]2(C(N)=O)C(=O)OC(C)(C)C)C(F)F)cc1.
What is the InChIKey of tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is FQKKBYNVCMVYTO-ZUILJJEPSA-N. The full InChI is InChI=1S/C27H34ClF2N3O4/c1-26(2,3)37-25(35)27(24(31)34)12-5-13-33(27)16-18-14-19(28)7-6-17(18)15-22(23(29)30)32-20-8-10-21(36-4)11-9-20/h6-11,14,22-23,32H,5,12-13,15-16H2,1-4H3,(H2,31,34)/t22?,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 538.04 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70072322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).