tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate

C18H25FN2O3 — CID 18762932

IUPACtert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate
SMILESCC(c1ccccc1)N1CC(CF)C(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H25FN2O3/c1-12(13-8-6-5-7-9-13)21-11-14(10-19)15(16(21)22)20-17(23)24-18(2,3)4/h5-9,12,14-15H,10-11H2,1-4H3,(H,20,23)
InChIKeyWFMIOXTUWYWCFL-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate (PubChem CID 18762932) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate
PubChem CID18762932
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate
SMILESCC(c1ccccc1)N1CC(CF)C(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H25FN2O3/c1-12(13-8-6-5-7-9-13)21-11-14(10-19)15(16(21)22)20-17(23)24-18(2,3)4/h5-9,12,14-15H,10-11H2,1-4H3,(H,20,23)
InChIKeyWFMIOXTUWYWCFL-UHFFFAOYSA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10065360
tert-butyl N-[(1R)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10314721
tert-butyl N-[(1S)-1-[(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 10314722
tert-butyl N-[4-oxo-5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 70917701
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
tert-butyl N-[1-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl]cyclobutyl]carbamate
CID 22633915
(3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 154429024
tert-butyl N-[(3S,4S)-2-oxo-1-(2-phenylethyl)-4-propan-2-ylpyrrolidin-3-yl]carbamate
CID 67308091
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 11088469
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 69172643
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate (CID 18762932) is tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate is CC(c1ccccc1)N1CC(CF)C(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is WFMIOXTUWYWCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12(13-8-6-5-7-9-13)21-11-14(10-19)15(16(21)22)20-17(23)24-18(2,3)4/h5-9,12,14-15H,10-11H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 336.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 18762932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).