ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate

C35H41F3N2O4 — CID 154016087

IUPACethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C(NCc2ccc(C(F)(F)F)cc2OC)C(c2ccccc2)N1C(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C35H41F3N2O4/c1-7-44-33(42)31-28(34(3,4)5)29(39-21-25-18-19-26(35(36,37)38)20-27(25)43-6)30(24-16-12-9-13-17-24)40(31)32(41)22(2)23-14-10-8-11-15-23/h8-20,22,28-31,39H,7,21H2,1-6H3/t22-,28?,29?,30?,31?/m0/s1
InChIKeyLOBMNOLWJJBVMG-XJSURYKDSA-N
MW610.72 g/mol
LogP7.15
Rot. Bonds9

About ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate

ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 154016087) has the molecular formula C35H41F3N2O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID154016087
Molecular FormulaC35H41F3N2O4
Molecular Weight610.72 g/mol
Exact Mass610.30
IUPAC Nameethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C(NCc2ccc(C(F)(F)F)cc2OC)C(c2ccccc2)N1C(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C35H41F3N2O4/c1-7-44-33(42)31-28(34(3,4)5)29(39-21-25-18-19-26(35(36,37)38)20-27(25)43-6)30(24-16-12-9-13-17-24)40(31)32(41)22(2)23-14-10-8-11-15-23/h8-20,22,28-31,39H,7,21H2,1-6H3/t22-,28?,29?,30?,31?/m0/s1
InChIKeyLOBMNOLWJJBVMG-XJSURYKDSA-N
XLogP7.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 153327671
(2R,3R,4R,5R)-3-tert-butyl-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858829
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859006
(2S,3R,4R,5S)-3-tert-butyl-1-[(2R)-2-methoxy-2-phenylacetyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858059
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140858206
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858399
(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858423
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 140858176
(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858468
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
CID 140859097
ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859267
tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 140858250

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 154016087) is ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate is CCOC(=O)C1C(C(C)(C)C)C(NCc2ccc(C(F)(F)F)cc2OC)C(c2ccccc2)N1C(=O)[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LOBMNOLWJJBVMG-XJSURYKDSA-N. The full InChI is InChI=1S/C35H41F3N2O4/c1-7-44-33(42)31-28(34(3,4)5)29(39-21-25-18-19-26(35(36,37)38)20-27(25)43-6)30(24-16-12-9-13-17-24)40(31)32(41)22(2)23-14-10-8-11-15-23/h8-20,22,28-31,39H,7,21H2,1-6H3/t22-,28?,29?,30?,31?/m0/s1.
What are the key properties of ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate?
ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 610.72 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 154016087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).