diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C22H34N4O5 — CID 31688979

IUPACdiethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H34N4O5/c1-5-30-21(28)18-14(3)19(22(29)31-6-2)24-17(18)13-25-9-11-26(12-10-25)15(4)20(27)23-16-7-8-16/h15-16,24H,5-13H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyPOBOFUPRRVBIGZ-HNNXBMFYSA-N
MW434.54 g/mol
LogP1.46
Rot. Bonds9

About diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 31688979) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID31688979
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Namediethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H34N4O5/c1-5-30-21(28)18-14(3)19(22(29)31-6-2)24-17(18)13-25-9-11-26(12-10-25)15(4)20(27)23-16-7-8-16/h15-16,24H,5-13H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyPOBOFUPRRVBIGZ-HNNXBMFYSA-N
XLogP1.46
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]propanamide
CID 43043050
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
N-cyclopropyl-2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 78831418
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
(2R)-N-cyclopropyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 31688904
(2R)-N-cyclopropyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720757
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46514218
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
methyl (2S,3S)-2-[[2-[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate
CID 31689500
2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634308
ethyl 6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633049
(2S)-N-cyclopropyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 9047076

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 31688979) is diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is POBOFUPRRVBIGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-5-30-21(28)18-14(3)19(22(29)31-6-2)24-17(18)13-25-9-11-26(12-10-25)15(4)20(27)23-16-7-8-16/h15-16,24H,5-13H2,1-4H3,(H,23,27)/t15-/m0/s1.
What are the key properties of diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 434.54 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 31688979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).