[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C22H26N2O4 — CID 9386456

IUPAC[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-15(25)19-13-20(23-14-19)22(27)28-16(2)21(26)24-10-8-18(9-11-24)12-17-6-4-3-5-7-17/h3-7,13-14,16,18,23H,8-12H2,1-2H3/t16-/m1/s1
InChIKeyQYLPWFOETWZWBF-MRXNPFEDSA-N
MW382.46 g/mol
LogP3.24
Rot. Bonds6

About [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386456) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386456
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-15(25)19-13-20(23-14-19)22(27)28-16(2)21(26)24-10-8-18(9-11-24)12-17-6-4-3-5-7-17/h3-7,13-14,16,18,23H,8-12H2,1-2H3/t16-/m1/s1
InChIKeyQYLPWFOETWZWBF-MRXNPFEDSA-N
XLogP3.24
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 24500963
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383702
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55417675
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55419059
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490199
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064197
1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 43904563

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386456) is [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)O[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is QYLPWFOETWZWBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(25)19-13-20(23-14-19)22(27)28-16(2)21(26)24-10-8-18(9-11-24)12-17-6-4-3-5-7-17/h3-7,13-14,16,18,23H,8-12H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).