[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C26H31ClN2O5 — CID 3996558

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1CC1CCCO1
InChIInChI=1S/C26H31ClN2O5/c1-17-14-23(18(2)29(17)15-22-4-3-13-33-22)24(30)16-34-26(32)20-9-11-28(12-10-20)25(31)19-5-7-21(27)8-6-19/h5-8,14,20,22H,3-4,9-13,15-16H2,1-2H3
InChIKeyCJXQFGTWDWBYMT-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.22
Rot. Bonds7

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 3996558) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID3996558
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1CC1CCCO1
InChIInChI=1S/C26H31ClN2O5/c1-17-14-23(18(2)29(17)15-22-4-3-13-33-22)24(30)16-34-26(32)20-9-11-28(12-10-20)25(31)19-5-7-21(27)8-6-19/h5-8,14,20,22H,3-4,9-13,15-16H2,1-2H3
InChIKeyCJXQFGTWDWBYMT-UHFFFAOYSA-N
XLogP4.22
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
CID 8934006
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2468954
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2482926
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 3692013
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
CID 4662773
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 16277560
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2999076
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamidoacetate
CID 3998020
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 4782647
2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-(phenylformamido)acetate
CID 4875671
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16367257
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2552713

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 3996558) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is CJXQFGTWDWBYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c1-17-14-23(18(2)29(17)15-22-4-3-13-33-22)24(30)16-34-26(32)20-9-11-28(12-10-20)25(31)19-5-7-21(27)8-6-19/h5-8,14,20,22H,3-4,9-13,15-16H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 3996558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).