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

C16H23ClFNO3 — CID 139017374

IUPAC(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)O)c(F)c1.Cl
InChIInChI=1S/C16H22FNO3.ClH/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);1H/t12-,13+;/m0./s1
InChIKeyCHTLIXNCOSOXLP-JHEYCYPBSA-N
MW331.82 g/mol
LogP3.15
Rot. Bonds3

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

(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 139017374) has the molecular formula C16H23ClFNO3 and a molecular weight of 331.82 g/mol. Its IUPAC name is (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID139017374
Molecular FormulaC16H23ClFNO3
Molecular Weight331.82 g/mol
Exact Mass331.14
IUPAC Name(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)O)c(F)c1.Cl
InChIInChI=1S/C16H22FNO3.ClH/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);1H/t12-,13+;/m0./s1
InChIKeyCHTLIXNCOSOXLP-JHEYCYPBSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Ethyl(1-(4-methoxyphenyl)propan-2-yl)amino)butanoic acid
CID 20556914
methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 44587996
methyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 44588188
1-Butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4883004
Ethyl alpha-(p-methoxyphenyl)-beta-(dimethylamino)propionate
CID 11345737
(3S*,4R*)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736921
(3S*,4R*)-1-ethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70754556
(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70760117
(3S*,4R*)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70774046
(3S*,4S*)-4-isopropyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid
CID 72866515
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132886
tert-butyl (4R)-4-(4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate
CID 52936003

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 139017374) is (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride is COc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)O)c(F)c1.Cl.
What is the InChIKey of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is CHTLIXNCOSOXLP-JHEYCYPBSA-N. The full InChI is InChI=1S/C16H22FNO3.ClH/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);1H/t12-,13+;/m0./s1.
What are the key properties of (3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 331.82 g/mol, XLogP of 3.15, 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;hydrochloride is sourced from PubChem (CID 139017374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).