5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C24H33FN2O5 — CID 19709476

IUPAC5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCN(C(=O)C2CC(C(=O)O)C(c3ccccc3F)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H33FN2O5/c1-23(2,3)32-22(31)27-18(20(28)26-12-8-11-24(4,5)14-26)13-16(21(29)30)19(27)15-9-6-7-10-17(15)25/h6-7,9-10,16,18-19H,8,11-14H2,1-5H3,(H,29,30)
InChIKeyWJXUCRXSLYKXDK-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.23
Rot. Bonds3

About 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 19709476) has the molecular formula C24H33FN2O5 and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID19709476
Molecular FormulaC24H33FN2O5
Molecular Weight448.54 g/mol
Exact Mass448.24
IUPAC Name5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCN(C(=O)C2CC(C(=O)O)C(c3ccccc3F)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H33FN2O5/c1-23(2,3)32-22(31)27-18(20(28)26-12-8-11-24(4,5)14-26)13-16(21(29)30)19(27)15-9-6-7-10-17(15)25/h6-7,9-10,16,18-19H,8,11-14H2,1-5H3,(H,29,30)
InChIKeyWJXUCRXSLYKXDK-UHFFFAOYSA-N
XLogP4.23
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 139692986
tert-butyl 3-(N-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 134853372
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
(2R,4S)-2-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylate
CID 6966236
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl (4S,5R)-4,5-bis(2-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate
CID 141106246
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 86751925

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 19709476) is 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC1(C)CCCN(C(=O)C2CC(C(=O)O)C(c3ccccc3F)N2C(=O)OC(C)(C)C)C1.
What is the InChIKey of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WJXUCRXSLYKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O5/c1-23(2,3)32-22(31)27-18(20(28)26-12-8-11-24(4,5)14-26)13-16(21(29)30)19(27)15-9-6-7-10-17(15)25/h6-7,9-10,16,18-19H,8,11-14H2,1-5H3,(H,29,30).
What are the key properties of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 448.54 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19709476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).