methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate

C23H27N3O7 — CID 42800263

IUPACmethyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2cccc([N+](=O)[O-])c2)c(C)n1C
InChIInChI=1S/C23H27N3O7/c1-14-20(15(2)24(3)21(14)23(29)32-4)19(27)13-25(12-18-9-6-10-33-18)22(28)16-7-5-8-17(11-16)26(30)31/h5,7-8,11,18H,6,9-10,12-13H2,1-4H3
InChIKeyXZKPNTUIFNJJOW-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.84
Rot. Bonds8

About methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate

methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate (PubChem CID 42800263) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
PubChem CID42800263
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Namemethyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2cccc([N+](=O)[O-])c2)c(C)n1C
InChIInChI=1S/C23H27N3O7/c1-14-20(15(2)24(3)21(14)23(29)32-4)19(27)13-25(12-18-9-6-10-33-18)22(28)16-7-5-8-17(11-16)26(30)31/h5,7-8,11,18H,6,9-10,12-13H2,1-4H3
InChIKeyXZKPNTUIFNJJOW-UHFFFAOYSA-N
XLogP2.84
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 4-[2-[(3-methoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143668
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988
methyl 4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143650
ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672420
methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677565
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93140374
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
3-nitro-N-[2-oxo-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]ethyl]benzamide
CID 112795559
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
methyl 4-[2-[[2-(4-chlorophenoxy)acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130448

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate (CID 42800263) is methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2cccc([N+](=O)[O-])c2)c(C)n1C.
What is the InChIKey of methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
The InChIKey is XZKPNTUIFNJJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-14-20(15(2)24(3)21(14)23(29)32-4)19(27)13-25(12-18-9-6-10-33-18)22(28)16-7-5-8-17(11-16)26(30)31/h5,7-8,11,18H,6,9-10,12-13H2,1-4H3.
What are the key properties of methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42800263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).