ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate

C18H22FNO3 — CID 95932127

IUPACethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N2C[C@H](c3ccc(F)cc3)C[C@@H]2C)CC1
InChIInChI=1S/C18H22FNO3/c1-3-23-17(22)18(8-9-18)16(21)20-11-14(10-12(20)2)13-4-6-15(19)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyVAZIVHIONLLITJ-GXTWGEPZSA-N
MW319.38 g/mol
LogP2.87
Rot. Bonds4

About ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate

ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 95932127) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID95932127
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Nameethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N2C[C@H](c3ccc(F)cc3)C[C@@H]2C)CC1
InChIInChI=1S/C18H22FNO3/c1-3-23-17(22)18(8-9-18)16(21)20-11-14(10-12(20)2)13-4-6-15(19)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyVAZIVHIONLLITJ-GXTWGEPZSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1R,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 135001113
N-[2-(2,4-difluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
CID 126467054
rac-2-[(3R,4S)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid
CID 136583425
(3S,4S)-3-Ethoxycarbonyl-4-fluoromethyl-1-[(1R)-1-phenylethyl]-2-pyrrolidone
CID 57758644
Ethyl(3S,4R)-4-fluoromethyl-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 57758720
(3R,4S)-3-Ethoxycarbonyl-4-fluoromethyl-3-methyl-1-[(1R)-1-phenylethyl]-2-pyrrolidone
CID 57758723
Ethyl(3R,4R)-4-fluoromethyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 57758742
Ethyl 1-[[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]methyl]cyclopropane-1-carboxylate
CID 59847798
ethyl(3R,4R)-4-fluoromethyl-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 68862420
tert-Butyl 3-(3-((2,2,2-trifluoro-N-((1R,2 S)-2-phenylcyclopropyl)acetamido)methyl)pyrrolidin-1-yl)propanoate
CID 86708276
tert-Butyl 3-((S)-3-((2,2,2-trifluoro-N-((1R,2S)-2-phenylcyclopropyl)acetamido)methyl)pyrrolidin-1-yl)propanoate
CID 86708280
Ethyl 3-(diethylamino)-2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 89606361

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate (CID 95932127) is ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate is CCOC(=O)C1(C(=O)N2C[C@H](c3ccc(F)cc3)C[C@@H]2C)CC1.
What is the InChIKey of ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is VAZIVHIONLLITJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-3-23-17(22)18(8-9-18)16(21)20-11-14(10-12(20)2)13-4-6-15(19)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate?
ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 95932127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).