2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid

C12H17N3O3 — CID 62317771

IUPAC2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C12H17N3O3/c1-9(12(17)18)14-5-7-15(8-6-14)11(16)10-3-2-4-13-10/h2-4,9,13H,5-8H2,1H3,(H,17,18)
InChIKeySEUKEGYOFHJFIF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.25
Rot. Bonds3

About 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid

2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 62317771) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID62317771
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C12H17N3O3/c1-9(12(17)18)14-5-7-15(8-6-14)11(16)10-3-2-4-13-10/h2-4,9,13H,5-8H2,1H3,(H,17,18)
InChIKeySEUKEGYOFHJFIF-UHFFFAOYSA-N
XLogP0.25
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(azepan-1-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 97218708
2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62317788
(2R)-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 124691123
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
(4-phenylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 51210665
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
2-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 62317762
1H-pyrrol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110801970
[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
CID 133136869
4-(1H-pyrrole-2-carbonyl)piperazine-1-sulfonamide
CID 61128995
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid (CID 62317771) is 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is SEUKEGYOFHJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(12(17)18)14-5-7-15(8-6-14)11(16)10-3-2-4-13-10/h2-4,9,13H,5-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid?
2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62317771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).