tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C25H34N4O4 — CID 56513587

IUPACtert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)Nc2cccc(N3CCOCC3)c2)CC1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)28-12-9-20(10-13-28)29-11-5-8-22(29)23(30)26-19-6-4-7-21(18-19)27-14-16-32-17-15-27/h4-8,11,18,20H,9-10,12-17H2,1-3H3,(H,26,30)
InChIKeyFGDDIUHHEGCZLQ-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56513587) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56513587
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nametert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)Nc2cccc(N3CCOCC3)c2)CC1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)28-12-9-20(10-13-28)29-11-5-8-22(29)23(30)26-19-6-4-7-21(18-19)27-14-16-32-17-15-27/h4-8,11,18,20H,9-10,12-17H2,1-3H3,(H,26,30)
InChIKeyFGDDIUHHEGCZLQ-UHFFFAOYSA-N
XLogP4.15
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 171497821
N-(3-morpholin-4-ylphenyl)-2-oxo-1H-pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56513587) is tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)Nc2cccc(N3CCOCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is FGDDIUHHEGCZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)28-12-9-20(10-13-28)29-11-5-8-22(29)23(30)26-19-6-4-7-21(18-19)27-14-16-32-17-15-27/h4-8,11,18,20H,9-10,12-17H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56513587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).