diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate

C24H30F3NO7 — CID 155368948

IUPACdiethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H30F3NO7/c1-6-33-21(30)14(22(31)34-7-2)11-18(29)17-10-13(12-28(17)23(32)35-24(3,4)5)19-15(25)8-9-16(26)20(19)27/h8-9,13-14,17H,6-7,10-12H2,1-5H3/t13-,17?/m0/s1
InChIKeyNFJGCNVMPIXZLK-CWQZNGJJSA-N
MW501.50 g/mol
LogP3.90
Rot. Bonds8

About diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate

diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate (PubChem CID 155368948) has the molecular formula C24H30F3NO7 and a molecular weight of 501.50 g/mol. Its IUPAC name is diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
PubChem CID155368948
Molecular FormulaC24H30F3NO7
Molecular Weight501.50 g/mol
Exact Mass501.20
IUPAC Namediethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H30F3NO7/c1-6-33-21(30)14(22(31)34-7-2)11-18(29)17-10-13(12-28(17)23(32)35-24(3,4)5)19-15(25)8-9-16(26)20(19)27/h8-9,13-14,17H,6-7,10-12H2,1-5H3/t13-,17?/m0/s1
InChIKeyNFJGCNVMPIXZLK-CWQZNGJJSA-N
XLogP3.90
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134374091
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672
diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 167625385
diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155382155
3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid
CID 58263244
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
CID 134368175
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl (4R)-2-(2-diazoacetyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 150548708
tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 170955712
1-chloro-4-fluorobenzene-6-ide;1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate;yttrium
CID 155734301

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate (CID 155368948) is diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
The InChIKey is NFJGCNVMPIXZLK-CWQZNGJJSA-N. The full InChI is InChI=1S/C24H30F3NO7/c1-6-33-21(30)14(22(31)34-7-2)11-18(29)17-10-13(12-28(17)23(32)35-24(3,4)5)19-15(25)8-9-16(26)20(19)27/h8-9,13-14,17H,6-7,10-12H2,1-5H3/t13-,17?/m0/s1.
What are the key properties of diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate?
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate has a molecular weight of 501.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate is sourced from PubChem (CID 155368948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).