ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate

C18H22F3NO3 — CID 164929613

IUPACethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate
SMILESCCOC(=O)C(CC)CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1
InChIInChI=1S/C18H22F3NO3/c1-3-10(18(24)25-4-2)8-15(23)14-7-11(9-22-14)16-12(19)5-6-13(20)17(16)21/h5-6,10-11,14,22H,3-4,7-9H2,1-2H3/t10?,11-,14?/m0/s1
InChIKeyFDHGYEVAVIIZFX-CVZZAPKMSA-N
MW357.37 g/mol
LogP3.10
Rot. Bonds7

About ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate

ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate (PubChem CID 164929613) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate
PubChem CID164929613
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nameethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate
SMILESCCOC(=O)C(CC)CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1
InChIInChI=1S/C18H22F3NO3/c1-3-10(18(24)25-4-2)8-15(23)14-7-11(9-22-14)16-12(19)5-6-13(20)17(16)21/h5-6,10-11,14,22H,3-4,7-9H2,1-2H3/t10?,11-,14?/m0/s1
InChIKeyFDHGYEVAVIIZFX-CVZZAPKMSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (4R)-4-[[(2R,5S)-5-acetamido-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
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methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate
CID 9821917
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CID 9965247
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CID 23453524
methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
CID 59919506
methyl (3S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919507
Ethyl 4-[(cyclohexylamino)methyl]-5-(2,4-difluorophenyl)pentanoate
CID 60001163
(3R)-5-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-(3-methylbut-2-enyl)oxolan-2-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate?
The IUPAC name of ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate (CID 164929613) is ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate.
What is the SMILES notation for ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate?
The canonical SMILES for ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate is CCOC(=O)C(CC)CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1.
What is the InChIKey of ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate?
The InChIKey is FDHGYEVAVIIZFX-CVZZAPKMSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-3-10(18(24)25-4-2)8-15(23)14-7-11(9-22-14)16-12(19)5-6-13(20)17(16)21/h5-6,10-11,14,22H,3-4,7-9H2,1-2H3/t10?,11-,14?/m0/s1.
What are the key properties of ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate?
ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate has a molecular weight of 357.37 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate is sourced from PubChem (CID 164929613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).