methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C24H31F3N4O8 — CID 177491551

IUPACmethyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)CNC(=O)[C@H]1C[C@@](NC(=O)CNC(=O)OC(C)(C)C)(C(=O)OC)[C@@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C24H31F3N4O8/c1-22(2,3)39-21(36)29-11-16(32)31-23(20(35)38-5)10-15(19(34)28-12-17(33)37-4)30-18(23)13-6-8-14(9-7-13)24(25,26)27/h6-9,15,18,30H,10-12H2,1-5H3,(H,28,34)(H,29,36)(H,31,32)/t15-,18-,23+/m1/s1
InChIKeyATFOAJFOFYGYBY-YLEKAMJDSA-N
MW560.53 g/mol
LogP0.95
Rot. Bonds8

About methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 177491551) has the molecular formula C24H31F3N4O8 and a molecular weight of 560.53 g/mol. Its IUPAC name is methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID177491551
Molecular FormulaC24H31F3N4O8
Molecular Weight560.53 g/mol
Exact Mass560.21
IUPAC Namemethyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)CNC(=O)[C@H]1C[C@@](NC(=O)CNC(=O)OC(C)(C)C)(C(=O)OC)[C@@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C24H31F3N4O8/c1-22(2,3)39-21(36)29-11-16(32)31-23(20(35)38-5)10-15(19(34)28-12-17(33)37-4)30-18(23)13-6-8-14(9-7-13)24(25,26)27/h6-9,15,18,30H,10-12H2,1-5H3,(H,28,34)(H,29,36)(H,31,32)/t15-,18-,23+/m1/s1
InChIKeyATFOAJFOFYGYBY-YLEKAMJDSA-N
XLogP0.95
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 102278474
dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
CID 139254788
methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 25371171
methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(3-ethoxy-3-oxopropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate
CID 42403616
methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 42567158
5-(2-Fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 19709510
5-(2-Fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 19709534
5-(2-Fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid
CID 19709550
4-(Diethylcarbamoyl)-5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 19709601
Diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylate
CID 22369514
1-O-tert-butyl 2-O-methyl (2S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
CID 57727671

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 177491551) is methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)CNC(=O)[C@H]1C[C@@](NC(=O)CNC(=O)OC(C)(C)C)(C(=O)OC)[C@@H](c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is ATFOAJFOFYGYBY-YLEKAMJDSA-N. The full InChI is InChI=1S/C24H31F3N4O8/c1-22(2,3)39-21(36)29-11-16(32)31-23(20(35)38-5)10-15(19(34)28-12-17(33)37-4)30-18(23)13-6-8-14(9-7-13)24(25,26)27/h6-9,15,18,30H,10-12H2,1-5H3,(H,28,34)(H,29,36)(H,31,32)/t15-,18-,23+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 560.53 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-5-[(2-methoxy-2-oxoethyl)carbamoyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 177491551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).