tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid

C35H54F2N2O10 — CID 162020138

IUPACtert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid
SMILESCC[C@@H](/C=C/C(=O)O)CC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.CC[C@@H](/C=C/C(=O)OC)CC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FNO5.C17H26FNO5/c1-6-12(7-8-16(22)24-5)9-15(21)14-10-13(19)11-20(14)17(23)25-18(2,3)4;1-5-11(6-7-15(21)22)8-14(20)13-9-12(18)10-19(13)16(23)24-17(2,3)4/h7-8,12-14H,6,9-11H2,1-5H3;6-7,11-13H,5,8-10H2,1-4H3,(H,21,22)/b8-7+;7-6+/t12-,13-,14-;11-,12-,13-/m00/s1
InChIKeyYUQMBEGNGVSVAD-PFWBSBAKSA-N
MW700.82 g/mol
LogP6.01
Rot. Bonds12

About tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid

tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid (PubChem CID 162020138) has the molecular formula C35H54F2N2O10 and a molecular weight of 700.82 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid
PubChem CID162020138
Molecular FormulaC35H54F2N2O10
Molecular Weight700.82 g/mol
Exact Mass700.37
IUPAC Nametert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid
SMILESCC[C@@H](/C=C/C(=O)O)CC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.CC[C@@H](/C=C/C(=O)OC)CC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FNO5.C17H26FNO5/c1-6-12(7-8-16(22)24-5)9-15(21)14-10-13(19)11-20(14)17(23)25-18(2,3)4;1-5-11(6-7-15(21)22)8-14(20)13-9-12(18)10-19(13)16(23)24-17(2,3)4/h7-8,12-14H,6,9-11H2,1-5H3;6-7,11-13H,5,8-10H2,1-4H3,(H,21,22)/b8-7+;7-6+/t12-,13-,14-;11-,12-,13-/m00/s1
InChIKeyYUQMBEGNGVSVAD-PFWBSBAKSA-N
XLogP6.01
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid
CID 159677227
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid
CID 161309347
tert-butyl (2S)-2-[(E,3R)-6-methoxy-3-(2-methylpropyl)-6-oxohex-4-enoyl]piperidine-1-carboxylate;(E,4R)-6-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-oxoethyl]hept-2-enoic acid
CID 158047118
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 158526992
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid?
The IUPAC name of tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid (CID 162020138) is tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid?
The canonical SMILES for tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid is CC[C@@H](/C=C/C(=O)O)CC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.CC[C@@H](/C=C/C(=O)OC)CC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid?
The InChIKey is YUQMBEGNGVSVAD-PFWBSBAKSA-N. The full InChI is InChI=1S/C18H28FNO5.C17H26FNO5/c1-6-12(7-8-16(22)24-5)9-15(21)14-10-13(19)11-20(14)17(23)25-18(2,3)4;1-5-11(6-7-15(21)22)8-14(20)13-9-12(18)10-19(13)16(23)24-17(2,3)4/h7-8,12-14H,6,9-11H2,1-5H3;6-7,11-13H,5,8-10H2,1-4H3,(H,21,22)/b8-7+;7-6+/t12-,13-,14-;11-,12-,13-/m00/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid?
tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid has a molecular weight of 700.82 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid is sourced from PubChem (CID 162020138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).