(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C16H22FNO3 — CID 59655941

IUPAC(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)18-8-12(13(9-18)15(19)20)11-6-5-10(21-4)7-14(11)17/h5-7,12-13H,8-9H2,1-4H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyAUMUJMVEOHOLMP-QWHCGFSZSA-N
MW295.35 g/mol
LogP2.73
Rot. Bonds3

About (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 59655941) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID59655941
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)18-8-12(13(9-18)15(19)20)11-6-5-10(21-4)7-14(11)17/h5-7,12-13H,8-9H2,1-4H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyAUMUJMVEOHOLMP-QWHCGFSZSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 139017374
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 145446628
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155905944
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130987
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
CID 138628272

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 59655941) is (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)O)c(F)c1.
What is the InChIKey of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AUMUJMVEOHOLMP-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)18-8-12(13(9-18)15(19)20)11-6-5-10(21-4)7-14(11)17/h5-7,12-13H,8-9H2,1-4H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59655941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).