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

C23H31N3O4 — CID 56580198

IUPACtert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(NC(=O)c2cccn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H31N3O4/c1-16-15-17(8-9-20(16)29-5)24-21(27)19-7-6-12-26(19)18-10-13-25(14-11-18)22(28)30-23(2,3)4/h6-9,12,15,18H,10-11,13-14H2,1-5H3,(H,24,27)
InChIKeyFGRHQFAHDHOULB-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.63
Rot. Bonds4

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

tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56580198) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56580198
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(NC(=O)c2cccn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H31N3O4/c1-16-15-17(8-9-20(16)29-5)24-21(27)19-7-6-12-26(19)18-10-13-25(14-11-18)22(28)30-23(2,3)4/h6-9,12,15,18H,10-11,13-14H2,1-5H3,(H,24,27)
InChIKeyFGRHQFAHDHOULB-UHFFFAOYSA-N
XLogP4.63
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56580198) is tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is COc1ccc(NC(=O)c2cccn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is FGRHQFAHDHOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-16-15-17(8-9-20(16)29-5)24-21(27)19-7-6-12-26(19)18-10-13-25(14-11-18)22(28)30-23(2,3)4/h6-9,12,15,18H,10-11,13-14H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56580198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).