benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate

C23H29N3O3 — CID 110659115

IUPACbenzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H29N3O3/c1-17-14-21(18(2)26(17)20-8-9-20)22(27)15-24-10-12-25(13-11-24)23(28)29-16-19-6-4-3-5-7-19/h3-7,14,20H,8-13,15-16H2,1-2H3
InChIKeyDPDORAVUFOXFIY-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.58
Rot. Bonds6

About benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate

benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 110659115) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID110659115
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namebenzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H29N3O3/c1-17-14-21(18(2)26(17)20-8-9-20)22(27)15-24-10-12-25(13-11-24)23(28)29-16-19-6-4-3-5-7-19/h3-7,14,20H,8-13,15-16H2,1-2H3
InChIKeyDPDORAVUFOXFIY-UHFFFAOYSA-N
XLogP3.58
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110659082
(4-benzylpiperazin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 36677795
benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366473
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 110659262
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595088
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
potassium trifluoro-[3-(4-phenylmethoxycarbonylpiperazin-1-yl)prop-1-en-2-yl]boranuide
CID 56655989
2-[4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8804813
phenyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 110803594
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
benzyl aziridine-1-carboxylate;silane
CID 158496499
ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809062

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate (CID 110659115) is benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate is Cc1cc(C(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)c(C)n1C1CC1.
What is the InChIKey of benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is DPDORAVUFOXFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-14-21(18(2)26(17)20-8-9-20)22(27)15-24-10-12-25(13-11-24)23(28)29-16-19-6-4-3-5-7-19/h3-7,14,20H,8-13,15-16H2,1-2H3.
What are the key properties of benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate?
benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 110659115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).