ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate

C18H22FNO3 — CID 174422513

IUPACethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN(C(C)c3ccccc3)C(=O)[C@H]2F)CC1
InChIInChI=1S/C18H22FNO3/c1-3-23-17(22)18(9-10-18)14-11-20(16(21)15(14)19)12(2)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12?,14-,15-/m0/s1
InChIKeyLNLWTUABIZQGMP-ZRNAQANOSA-N
MW319.38 g/mol
LogP2.89
Rot. Bonds5

About ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate

ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 174422513) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
PubChem CID174422513
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Nameethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN(C(C)c3ccccc3)C(=O)[C@H]2F)CC1
InChIInChI=1S/C18H22FNO3/c1-3-23-17(22)18(9-10-18)14-11-20(16(21)15(14)19)12(2)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12?,14-,15-/m0/s1
InChIKeyLNLWTUABIZQGMP-ZRNAQANOSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 159987435
ethyl 1-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 54531199
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclopropane-1-carboxylate
CID 22100570
(4R)-3-(ethylperoxymethyl)-4-[1-(hydroxymethyl)cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 88588041
ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 178162192
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate
CID 21260994
(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
CID 143715102
ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 69018663
benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate
CID 21260993
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 11088469
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate (CID 174422513) is ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate is CCOC(=O)C1([C@H]2CN(C(C)c3ccccc3)C(=O)[C@H]2F)CC1.
What is the InChIKey of ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The InChIKey is LNLWTUABIZQGMP-ZRNAQANOSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-3-23-17(22)18(9-10-18)14-11-20(16(21)15(14)19)12(2)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12?,14-,15-/m0/s1.
What are the key properties of ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate?
ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S,4S)-4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174422513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).