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

C18H21F2NO3 — CID 10882284

IUPACethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C(=O)C2(F)F)CC1
InChIInChI=1S/C18H21F2NO3/c1-3-24-16(23)17(9-10-17)14-11-21(15(22)18(14,19)20)12(2)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyOCZANYJDVIISMN-GXTWGEPZSA-N
MW337.37 g/mol
LogP3.18
Rot. Bonds5

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

ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 10882284) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
PubChem CID10882284
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nameethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C(=O)C2(F)F)CC1
InChIInChI=1S/C18H21F2NO3/c1-3-24-16(23)17(9-10-17)14-11-21(15(22)18(14,19)20)12(2)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyOCZANYJDVIISMN-GXTWGEPZSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate (CID 10882284) is ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate is CCOC(=O)C1([C@H]2CN([C@@H](C)c3ccccc3)C(=O)C2(F)F)CC1.
What is the InChIKey of ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
The InChIKey is OCZANYJDVIISMN-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H21F2NO3/c1-3-24-16(23)17(9-10-17)14-11-21(15(22)18(14,19)20)12(2)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate?
ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-4,4-difluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10882284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).