methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate

C12H17N3O3 — CID 110803431

IUPACmethyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)15-7-5-14(6-8-15)11(16)9-10-3-2-4-13-10/h2-4,13H,5-9H2,1H3
InChIKeyUNORHMAXHXOQNH-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.47
Rot. Bonds2

About methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate

methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110803431) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID110803431
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)15-7-5-14(6-8-15)11(16)9-10-3-2-4-13-10/h2-4,13H,5-9H2,1H3
InChIKeyUNORHMAXHXOQNH-UHFFFAOYSA-N
XLogP0.47
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110800161
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815924
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808662
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808372
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 115276524
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110802313
N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110816461
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate (CID 110803431) is methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1.
What is the InChIKey of methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is UNORHMAXHXOQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-12(17)15-7-5-14(6-8-15)11(16)9-10-3-2-4-13-10/h2-4,13H,5-9H2,1H3.
What are the key properties of methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate?
methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110803431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).