[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C21H22FN3O5 — CID 8892734

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O5/c1-24-10-2-3-17(24)19(27)23-18(26)13-30-21(29)15-8-11-25(12-9-15)20(28)14-4-6-16(22)7-5-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,23,26,27)
InChIKeyYHSMDBYLMNWFLG-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.52
Rot. Bonds5

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 8892734) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID8892734
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O5/c1-24-10-2-3-17(24)19(27)23-18(26)13-30-21(29)15-8-11-25(12-9-15)20(28)14-4-6-16(22)7-5-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,23,26,27)
InChIKeyYHSMDBYLMNWFLG-UHFFFAOYSA-N
XLogP1.52
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 8892734) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is Cn1cccc1C(=O)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is YHSMDBYLMNWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-24-10-2-3-17(24)19(27)23-18(26)13-30-21(29)15-8-11-25(12-9-15)20(28)14-4-6-16(22)7-5-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,23,26,27).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 8892734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).