3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid

C14H19F2N3O3 — CID 118772340

IUPAC3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)n1C(F)F
InChIInChI=1S/C14H19F2N3O3/c1-10-2-3-11(19(10)14(15)16)13(22)18-8-6-17(7-9-18)5-4-12(20)21/h2-3,14H,4-9H2,1H3,(H,20,21)
InChIKeyFLSOYELEGXLWCA-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.42
Rot. Bonds5

About 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid

3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid (PubChem CID 118772340) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid
PubChem CID118772340
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)n1C(F)F
InChIInChI=1S/C14H19F2N3O3/c1-10-2-3-11(19(10)14(15)16)13(22)18-8-6-17(7-9-18)5-4-12(20)21/h2-3,14H,4-9H2,1H3,(H,20,21)
InChIKeyFLSOYELEGXLWCA-UHFFFAOYSA-N
XLogP1.42
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
3-[4-(1-ethylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43638916
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824459
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
CID 107702412
[1-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 118760689
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
3-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 43522114

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid (CID 118772340) is 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid is Cc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)n1C(F)F.
What is the InChIKey of 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid?
The InChIKey is FLSOYELEGXLWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-10-2-3-11(19(10)14(15)16)13(22)18-8-6-17(7-9-18)5-4-12(20)21/h2-3,14H,4-9H2,1H3,(H,20,21).
What are the key properties of 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid?
3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid has a molecular weight of 315.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118772340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).