ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate

C21H29N3O5 — CID 157220918

IUPACethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CC(C)C
InChIInChI=1S/C21H29N3O5/c1-6-29-21(26)19-7-16(12-22(19)10-14(2)3)8-20(25)18-9-17(24(27)28)13-23(18)11-15(4)5/h7,9,12-15H,6,8,10-11H2,1-5H3
InChIKeyASZCVOIIXMWEPI-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.11
Rot. Bonds10

About ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate

ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 157220918) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID157220918
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CC(C)C
InChIInChI=1S/C21H29N3O5/c1-6-29-21(26)19-7-16(12-22(19)10-14(2)3)8-20(25)18-9-17(24(27)28)13-23(18)11-15(4)5/h7,9,12-15H,6,8,10-11H2,1-5H3
InChIKeyASZCVOIIXMWEPI-UHFFFAOYSA-N
XLogP4.11
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-1-(2-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450722
4-Methyl-1-(3-methyl-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450724
Ethyl 4-[(benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylate
CID 44568498
tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
CID 2757296
Dimethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235403
Diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
Dimethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
CID 139235406
Diethyl 7-methyl-1-nitroindolizine-2,3-dicarboxylate
CID 139235407
Ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate
CID 10407527
Ethyl 3-fluoro-1-(4-methoxycarbonyl-2-nitrophenyl)pyrrole-2-carboxylate
CID 168081340
Ethyl 2-methyl-1-nitroso-3-indolizinecarboxylate
CID 353326
Ethyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
CID 10442704

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate (CID 157220918) is ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CC(C)C.
What is the InChIKey of ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is ASZCVOIIXMWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-6-29-21(26)19-7-16(12-22(19)10-14(2)3)8-20(25)18-9-17(24(27)28)13-23(18)11-15(4)5/h7,9,12-15H,6,8,10-11H2,1-5H3.
What are the key properties of ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate?
ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 157220918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).