ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H29N3O4 — CID 50787451

IUPACethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC3CC3)CC2)c1C
InChIInChI=1S/C20H29N3O4/c1-4-27-20(26)17-12(2)18(21-13(17)3)19(25)23-9-7-14(8-10-23)11-16(24)22-15-5-6-15/h14-15,21H,4-11H2,1-3H3,(H,22,24)
InChIKeyAYLSWMUIRXUZFF-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.33
Rot. Bonds6

About ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 50787451) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID50787451
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC3CC3)CC2)c1C
InChIInChI=1S/C20H29N3O4/c1-4-27-20(26)17-12(2)18(21-13(17)3)19(25)23-9-7-14(8-10-23)11-16(24)22-15-5-6-15/h14-15,21H,4-11H2,1-3H3,(H,22,24)
InChIKeyAYLSWMUIRXUZFF-UHFFFAOYSA-N
XLogP2.33
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634308
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94078393

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 50787451) is ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NC3CC3)CC2)c1C.
What is the InChIKey of ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AYLSWMUIRXUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-4-27-20(26)17-12(2)18(21-13(17)3)19(25)23-9-7-14(8-10-23)11-16(24)22-15-5-6-15/h14-15,21H,4-11H2,1-3H3,(H,22,24).
What are the key properties of ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 50787451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).