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

C18H27N3O4 — CID 94805657

IUPACmethyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](NC(=O)C(C)C)C2)c1C
InChIInChI=1S/C18H27N3O4/c1-10(2)16(22)20-13-7-6-8-21(9-13)17(23)15-11(3)14(12(4)19-15)18(24)25-5/h10,13,19H,6-9H2,1-5H3,(H,20,22)/t13-/m0/s1
InChIKeyCQQZRGOYGQIVEH-ZDUSSCGKSA-N
MW349.43 g/mol
LogP1.79
Rot. Bonds4

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

methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 94805657) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID94805657
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](NC(=O)C(C)C)C2)c1C
InChIInChI=1S/C18H27N3O4/c1-10(2)16(22)20-13-7-6-8-21(9-13)17(23)15-11(3)14(12(4)19-15)18(24)25-5/h10,13,19H,6-9H2,1-5H3,(H,20,22)/t13-/m0/s1
InChIKeyCQQZRGOYGQIVEH-ZDUSSCGKSA-N
XLogP1.79
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,4-dimethyl-5-[3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067424
methyl 5-[(3S)-3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043517
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043583
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
methyl 5-[3-[(2-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067411

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 94805657) is methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](NC(=O)C(C)C)C2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CQQZRGOYGQIVEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-10(2)16(22)20-13-7-6-8-21(9-13)17(23)15-11(3)14(12(4)19-15)18(24)25-5/h10,13,19H,6-9H2,1-5H3,(H,20,22)/t13-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.79, 4 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-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94805657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).