1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate

C21H27F2NO5 — CID 10960596

IUPAC1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(C(F)(F)C(=O)CCc2ccccc2)CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C21H27F2NO5/c1-4-28-20(27)24-16(19(26)29-14(2)3)11-12-17(24)21(22,23)18(25)13-10-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3/t16-,17?/m0/s1
InChIKeyYRFICEQYDBRNQB-BHWOMJMDSA-N
MW411.45 g/mol
LogP3.76
Rot. Bonds8

About 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate

1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10960596) has the molecular formula C21H27F2NO5 and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10960596
Molecular FormulaC21H27F2NO5
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(C(F)(F)C(=O)CCc2ccccc2)CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C21H27F2NO5/c1-4-28-20(27)24-16(19(26)29-14(2)3)11-12-17(24)21(22,23)18(25)13-10-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3/t16-,17?/m0/s1
InChIKeyYRFICEQYDBRNQB-BHWOMJMDSA-N
XLogP3.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
3-Oxazolidineacetic acid, 2,5-dioxo-alpha-(2-phenylethyl)-4-[4-[(trifluoroacetyl)amino]butyl]-, ethyl ester, [S-(R*,R*)]-
CID 102269401
3-phenylpropyl (3S)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350456
N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanine N-carboxyanhydride
CID 9922512
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
3-phenylpropyl (3R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44349962
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl octanoate
CID 44413324
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate (CID 10960596) is 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)N1C(C(F)(F)C(=O)CCc2ccccc2)CC[C@H]1C(=O)OC(C)C.
What is the InChIKey of 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is YRFICEQYDBRNQB-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H27F2NO5/c1-4-28-20(27)24-16(19(26)29-14(2)3)11-12-17(24)21(22,23)18(25)13-10-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate?
1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-propan-2-yl (2S)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10960596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).