(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid

C15H19ClFNO2 — CID 175476106

IUPAC(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(c2ccc(Cl)cc2F)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/t11?,12-/m0/s1
InChIKeyFQVOMJWCIULRDD-KIYNQFGBSA-N
MW299.77 g/mol
LogP3.38
Rot. Bonds2

About (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 175476106) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID175476106
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(c2ccc(Cl)cc2F)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/t11?,12-/m0/s1
InChIKeyFQVOMJWCIULRDD-KIYNQFGBSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 139017374
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
1-tert-butyl-4-(3,5-difluoro-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 145446628
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,6-difluoro-4-methylphenyl)propanoic acid
CID 138659797
1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 76744525
2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
CID 134583845
[(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,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449
methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 138659864
tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoate
CID 138659855
[(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 (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 175476106) is (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)N1CC(c2ccc(Cl)cc2F)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FQVOMJWCIULRDD-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175476106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).