4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H19ClFNO5 — CID 53411340

IUPAC4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(F)cc2Cl)CC1C(=O)O
InChIInChI=1S/C16H19ClFNO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-5-4-9(18)6-11(13)17/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)
InChIKeySTNUIKGLJLSHPH-UHFFFAOYSA-N
MW359.78 g/mol
LogP3.32
Rot. Bonds3

About 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 53411340) has the molecular formula C16H19ClFNO5 and a molecular weight of 359.78 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID53411340
Molecular FormulaC16H19ClFNO5
Molecular Weight359.78 g/mol
Exact Mass359.09
IUPAC Name4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(F)cc2Cl)CC1C(=O)O
InChIInChI=1S/C16H19ClFNO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-5-4-9(18)6-11(13)17/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)
InChIKeySTNUIKGLJLSHPH-UHFFFAOYSA-N
XLogP3.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(4-chloro-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831356
(2S,4S)-4-(4-butan-2-yl-2-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831377
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
(2S,4R)-4-(4-tert-butyl-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006868
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 24902741
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192643
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 53411340) is 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Oc2ccc(F)cc2Cl)CC1C(=O)O.
What is the InChIKey of 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is STNUIKGLJLSHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-5-4-9(18)6-11(13)17/h4-6,10,12H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.78 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53411340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).