methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C20H31N3O4 — CID 53067425

IUPACmethyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCCC(C)C)C2)c1C
InChIInChI=1S/C20H31N3O4/c1-12(2)8-9-21-18(24)15-7-6-10-23(11-15)19(25)17-13(3)16(14(4)22-17)20(26)27-5/h12,15,22H,6-11H2,1-5H3,(H,21,24)
InChIKeyZGVPVIMTSMYWDA-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.43
Rot. Bonds6

About methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 53067425) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID53067425
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Namemethyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCCC(C)C)C2)c1C
InChIInChI=1S/C20H31N3O4/c1-12(2)8-9-21-18(24)15-7-6-10-23(11-15)19(25)17-13(3)16(14(4)22-17)20(26)27-5/h12,15,22H,6-11H2,1-5H3,(H,21,24)
InChIKeyZGVPVIMTSMYWDA-UHFFFAOYSA-N
XLogP2.43
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
methyl 2,4-dimethyl-5-[3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067424
methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53006168
methyl 5-[(3S)-3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043517
methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043583
methyl 5-[3-[(2-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067411
propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53006178
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
ethyl 2,4-dimethyl-5-[(3R)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043480
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 53067425) is methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCCC(C)C)C2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ZGVPVIMTSMYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-12(2)8-9-21-18(24)15-7-6-10-23(11-15)19(25)17-13(3)16(14(4)22-17)20(26)27-5/h12,15,22H,6-11H2,1-5H3,(H,21,24).
What are the key properties of methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53067425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).