ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate

C33H41F3N2O5 — CID 140859006

IUPACethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2ccc(C(F)(F)F)cc2OC)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C33H41F3N2O5/c1-6-43-31(41)29-26(32(2,3)4)27(37-19-22-15-16-23(33(34,35)36)18-25(22)42-5)28(20-11-8-7-9-12-20)38(29)30(40)21-13-10-14-24(39)17-21/h7-9,11-12,15-16,18,21,26-29,37H,6,10,13-14,17,19H2,1-5H3/t21-,26+,27+,28+,29+/m1/s1
InChIKeyDGBSODZEADCAPW-GYZIEVATSA-N
MW602.69 g/mol
LogP6.11
Rot. Bonds8

About ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140859006) has the molecular formula C33H41F3N2O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID140859006
Molecular FormulaC33H41F3N2O5
Molecular Weight602.69 g/mol
Exact Mass602.30
IUPAC Nameethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2ccc(C(F)(F)F)cc2OC)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C33H41F3N2O5/c1-6-43-31(41)29-26(32(2,3)4)27(37-19-22-15-16-23(33(34,35)36)18-25(22)42-5)28(20-11-8-7-9-12-20)38(29)30(40)21-13-10-14-24(39)17-21/h7-9,11-12,15-16,18,21,26-29,37H,6,10,13-14,17,19H2,1-5H3/t21-,26+,27+,28+,29+/m1/s1
InChIKeyDGBSODZEADCAPW-GYZIEVATSA-N
XLogP6.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 154016087
(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-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
CID 140859097
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
ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
CID 140858241
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
(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]-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
tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140859312
(2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140858634

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of 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) is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2ccc(C(F)(F)F)cc2OC)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCC(=O)C1.
What is the InChIKey of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is DGBSODZEADCAPW-GYZIEVATSA-N. The full InChI is InChI=1S/C33H41F3N2O5/c1-6-43-31(41)29-26(32(2,3)4)27(37-19-22-15-16-23(33(34,35)36)18-25(22)42-5)28(20-11-8-7-9-12-20)38(29)30(40)21-13-10-14-24(39)17-21/h7-9,11-12,15-16,18,21,26-29,37H,6,10,13-14,17,19H2,1-5H3/t21-,26+,27+,28+,29+/m1/s1.
What are the key properties of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 602.69 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140859006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).