benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate

C23H30N2O4 — CID 146862643

IUPACbenzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC1=CC(C2CCN(C(=O)OCc3ccccc3)CC2)=NC1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-21(26)14-18-13-20(24-15-18)19-9-11-25(12-10-19)22(27)28-16-17-7-5-4-6-8-17/h4-8,13,19H,9-12,14-16H2,1-3H3
InChIKeySKYRYPWTPILSTG-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.15
Rot. Bonds5

About benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate

benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate (PubChem CID 146862643) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate
PubChem CID146862643
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebenzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC1=CC(C2CCN(C(=O)OCc3ccccc3)CC2)=NC1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-21(26)14-18-13-20(24-15-18)19-9-11-25(12-10-19)22(27)28-16-17-7-5-4-6-8-17/h4-8,13,19H,9-12,14-16H2,1-3H3
InChIKeySKYRYPWTPILSTG-UHFFFAOYSA-N
XLogP4.15
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate
CID 159280114
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl 4-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 22989458
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate (CID 146862643) is benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CC1=CC(C2CCN(C(=O)OCc3ccccc3)CC2)=NC1.
What is the InChIKey of benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate?
The InChIKey is SKYRYPWTPILSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-23(2,3)29-21(26)14-18-13-20(24-15-18)19-9-11-25(12-10-19)22(27)28-16-17-7-5-4-6-8-17/h4-8,13,19H,9-12,14-16H2,1-3H3.
What are the key properties of benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate?
benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-pyrrol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146862643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).