tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C27H34ClF3N3O4+ — CID 91550469

IUPACtert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOc1ccc(NC(c2ccc(Cl)cc2CNC(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)C(F)(F)F)cc1
InChIInChI=1S/C27H33ClF3N3O4/c1-17-7-6-14-34(17,25(36)38-26(2,3)4)24(35)32-16-18-15-19(28)8-13-22(18)23(27(29,30)31)33-20-9-11-21(37-5)12-10-20/h8-13,15,17,23,33H,6-7,14,16H2,1-5H3/p+1/t17-,23?,34?/m1/s1
InChIKeyXBAAQOJOQMFWLU-WHDGKZABSA-O
MW557.03 g/mol
LogP7.21
Rot. Bonds6

About tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 91550469) has the molecular formula C27H34ClF3N3O4+ and a molecular weight of 557.03 g/mol. Its IUPAC name is tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID91550469
Molecular FormulaC27H34ClF3N3O4+
Molecular Weight557.03 g/mol
Exact Mass556.22
IUPAC Nametert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOc1ccc(NC(c2ccc(Cl)cc2CNC(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)C(F)(F)F)cc1
InChIInChI=1S/C27H33ClF3N3O4/c1-17-7-6-14-34(17,25(36)38-26(2,3)4)24(35)32-16-18-15-19(28)8-13-22(18)23(27(29,30)31)33-20-9-11-21(37-5)12-10-20/h8-13,15,17,23,33H,6-7,14,16H2,1-5H3/p+1/t17-,23?,34?/m1/s1
InChIKeyXBAAQOJOQMFWLU-WHDGKZABSA-O
XLogP7.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 91603094
(2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 70072196
ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate
CID 91563409
4-chloro-N-[1,1,1-trifluoro-3-[4-(4-methoxyphenyl)cyclohexyl]propan-2-yl]aniline
CID 121318858
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
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2-(5-chloro-2-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 114843642
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl (2S)-2-carbamoyl-1-[[5-chloro-2-[3,3-difluoro-2-(4-methoxyanilino)propyl]phenyl]methyl]pyrrolidine-2-carboxylate
CID 70072322
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90714141
2-(2,4-dichlorophenyl)-2-(4-methoxyanilino)ethanol
CID 61044772
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1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is COc1ccc(NC(c2ccc(Cl)cc2CNC(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is XBAAQOJOQMFWLU-WHDGKZABSA-O. The full InChI is InChI=1S/C27H33ClF3N3O4/c1-17-7-6-14-34(17,25(36)38-26(2,3)4)24(35)32-16-18-15-19(28)8-13-22(18)23(27(29,30)31)33-20-9-11-21(37-5)12-10-20/h8-13,15,17,23,33H,6-7,14,16H2,1-5H3/p+1/t17-,23?,34?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 557.03 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 91550469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).