4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H25FN2O3 — CID 122023377

IUPAC4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CC(c2cccc(F)c2)N(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C19H25FN2O3/c1-12-9-17(14-3-2-4-15(20)10-14)22(11-12)19(25)21-16-7-5-13(6-8-16)18(23)24/h2-4,10,12-13,16-17H,5-9,11H2,1H3,(H,21,25)(H,23,24)
InChIKeyYYXKOMFRDWOAQK-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.56
Rot. Bonds3

About 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023377) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023377
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CC(c2cccc(F)c2)N(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C19H25FN2O3/c1-12-9-17(14-3-2-4-15(20)10-14)22(11-12)19(25)21-16-7-5-13(6-8-16)18(23)24/h2-4,10,12-13,16-17H,5-9,11H2,1H3,(H,21,25)(H,23,24)
InChIKeyYYXKOMFRDWOAQK-UHFFFAOYSA-N
XLogP3.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 56741092
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CID 56911508
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CID 126794486
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CID 9967248
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CID 19709567
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CID 19709577
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023377) is 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is CC1CC(c2cccc(F)c2)N(C(=O)NC2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YYXKOMFRDWOAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-12-9-17(14-3-2-4-15(20)10-14)22(11-12)19(25)21-16-7-5-13(6-8-16)18(23)24/h2-4,10,12-13,16-17H,5-9,11H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).