[3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate

C16H22FNO2 — CID 174553304

IUPAC[3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1NCCC1c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)15(19)20-10-14-13(8-9-18-14)11-4-6-12(17)7-5-11/h4-7,13-14,18H,8-10H2,1-3H3
InChIKeyVFSAFBMAMGSXLZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.86
Rot. Bonds3

About [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate

[3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 174553304) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID174553304
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name[3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1NCCC1c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-16(2,3)15(19)20-10-14-13(8-9-18-14)11-4-6-12(17)7-5-11/h4-7,13-14,18H,8-10H2,1-3H3
InChIKeyVFSAFBMAMGSXLZ-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2-(alpha-methyl-m-trifluoromethylphenethylamino)-, cyclopropylcarboxylate
CID 52717
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate hydrochloride
CID 163226062
Ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
Methyl 3-phenylpyrrolidine-2-carboxylate hydrochloride
CID 77334315
rac-methyl (2R,4S)-4-phenylpyrrolidine-2-carboxylate hydrochloride
CID 167739361
(4S)-4-[(1S)-1-fluoro-1-phenylethyl]-1,3-oxazolidin-2-one
CID 139043414
(2S,3S)-Ethyl 3-phenylpyrrolidine-2-carboxylate
CID 46174220
Ethyl (1)-7-(((4-fluorophenyl)methyl)amino)-8-methylnonan-1-oate
CID 14418001
Methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
Ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate
CID 21319318
2-[[1-[1-(2-Fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl acetate
CID 56596095
2-[[1-[1-(2-Fluorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
CID 56596096

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate (CID 174553304) is [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1NCCC1c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VFSAFBMAMGSXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2,3)15(19)20-10-14-13(8-9-18-14)11-4-6-12(17)7-5-11/h4-7,13-14,18H,8-10H2,1-3H3.
What are the key properties of [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
[3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 279.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174553304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).