2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid

C15H23N3O3 — CID 79322304

IUPAC2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
SMILESCC(C)CN1CCN(C(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C15H23N3O3/c1-12(2)10-16-6-8-17(9-7-16)15(21)13-4-3-5-18(13)11-14(19)20/h3-5,12H,6-11H2,1-2H3,(H,19,20)
InChIKeyCAONHHRXDQHNAC-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.99
Rot. Bonds5

About 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid

2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid (PubChem CID 79322304) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
PubChem CID79322304
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
SMILESCC(C)CN1CCN(C(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C15H23N3O3/c1-12(2)10-16-6-8-17(9-7-16)15(21)13-4-3-5-18(13)11-14(19)20/h3-5,12H,6-11H2,1-2H3,(H,19,20)
InChIKeyCAONHHRXDQHNAC-UHFFFAOYSA-N
XLogP0.99
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-tert-butylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79321939
2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322489
2-[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 112627156
3-[4-(1-ethylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43638916
2-[2-(3-hydroxypyrrolidine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79331961
[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
CID 95607277
2-[2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
CID 102745112
2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322507
2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 102891658
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[2-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 114799242
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
CID 79321915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid (CID 79322304) is 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid is CC(C)CN1CCN(C(=O)c2cccn2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid?
The InChIKey is CAONHHRXDQHNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-12(2)10-16-6-8-17(9-7-16)15(21)13-4-3-5-18(13)11-14(19)20/h3-5,12H,6-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid?
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid has a molecular weight of 293.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79322304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).