(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H30FNO5 — CID 132530298

IUPAC(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@]1(C)C[C@H](C(=O)O)N(C(=O)C(C)(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H30FNO5/c1-20(2,3)18(27)24-15(17(25)26)12-22(7,19(28)29-21(4,5)6)16(24)13-9-8-10-14(23)11-13/h8-11,15-16H,12H2,1-7H3,(H,25,26)/t15-,16-,22-/m1/s1
InChIKeyGVRWEVHQWCFQDD-XCGNWRKASA-N
MW407.48 g/mol
LogP3.95
Rot. Bonds3

About (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 132530298) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID132530298
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@]1(C)C[C@H](C(=O)O)N(C(=O)C(C)(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H30FNO5/c1-20(2,3)18(27)24-15(17(25)26)12-22(7,19(28)29-21(4,5)6)16(24)13-9-8-10-14(23)11-13/h8-11,15-16H,12H2,1-7H3,(H,25,26)/t15-,16-,22-/m1/s1
InChIKeyGVRWEVHQWCFQDD-XCGNWRKASA-N
XLogP3.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-3-ylpyrrolidine-2-carboxylic acid
CID 132530289
(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530301
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530302
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 175646816
ditert-butyl (1R,2R,3R,4R)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236228
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
tert-butyl 2-(3-fluorophenyl)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 126740934
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
1-chloro-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 152624369

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 132530298) is (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)[C@]1(C)C[C@H](C(=O)O)N(C(=O)C(C)(C)C)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GVRWEVHQWCFQDD-XCGNWRKASA-N. The full InChI is InChI=1S/C22H30FNO5/c1-20(2,3)18(27)24-15(17(25)26)12-22(7,19(28)29-21(4,5)6)16(24)13-9-8-10-14(23)11-13/h8-11,15-16H,12H2,1-7H3,(H,25,26)/t15-,16-,22-/m1/s1.
What are the key properties of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 407.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132530298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).