tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate

C22H30N4O3 — CID 90413447

IUPACtert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate
SMILESCc1[nH]c(-c2ccccc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(N)=O
InChIInChI=1S/C22H30N4O3/c1-14-17(20(23)27)13-19(24-14)16-7-5-6-8-18(16)25-15-9-11-26(12-10-15)21(28)29-22(2,3)4/h5-8,13,15,24-25H,9-12H2,1-4H3,(H2,23,27)
InChIKeyMIYGMCOLKPDPEI-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate

tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate (PubChem CID 90413447) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate
PubChem CID90413447
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate
SMILESCc1[nH]c(-c2ccccc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(N)=O
InChIInChI=1S/C22H30N4O3/c1-14-17(20(23)27)13-19(24-14)16-7-5-6-8-18(16)25-15-9-11-26(12-10-15)21(28)29-22(2,3)4/h5-8,13,15,24-25H,9-12H2,1-4H3,(H2,23,27)
InChIKeyMIYGMCOLKPDPEI-UHFFFAOYSA-N
XLogP3.90
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
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tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate (CID 90413447) is tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate is Cc1[nH]c(-c2ccccc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(N)=O.
What is the InChIKey of tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate?
The InChIKey is MIYGMCOLKPDPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-17(20(23)27)13-19(24-14)16-7-5-6-8-18(16)25-15-9-11-26(12-10-15)21(28)29-22(2,3)4/h5-8,13,15,24-25H,9-12H2,1-4H3,(H2,23,27).
What are the key properties of tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 90413447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).