methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate

C20H25N3O5 — CID 118443977

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1-n1c(C)ccc1C
InChIInChI=1S/C20H25N3O5/c1-12-7-8-13(2)23(12)16-11-14(9-10-15(16)18(25)27-6)17(24)21-22-19(26)28-20(3,4)5/h7-11H,1-6H3,(H,21,24)(H,22,26)
InChIKeyHWKNVSNOPFRMAI-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate

methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate (PubChem CID 118443977) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
PubChem CID118443977
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1-n1c(C)ccc1C
InChIInChI=1S/C20H25N3O5/c1-12-7-8-13(2)23(12)16-11-14(9-10-15(16)18(25)27-6)17(24)21-22-19(26)28-20(3,4)5/h7-11H,1-6H3,(H,21,24)(H,22,26)
InChIKeyHWKNVSNOPFRMAI-UHFFFAOYSA-N
XLogP3.05
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
CID 90154930
tert-butyl N-[(3-amino-4-hydroxybenzoyl)amino]carbamate
CID 67765806
methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
CID 2808808
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
tert-butyl N-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]carbamate
CID 22108264
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
CID 139291338
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
methyl 5-[(tert-butylamino)carbamoyl]-2-methylbenzoate
CID 172839644
tert-butyl N-(quinoline-6-carbonylamino)carbamate
CID 155213246
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
CID 26043246

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate (CID 118443977) is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1-n1c(C)ccc1C.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate?
The InChIKey is HWKNVSNOPFRMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12-7-8-13(2)23(12)16-11-14(9-10-15(16)18(25)27-6)17(24)21-22-19(26)28-20(3,4)5/h7-11H,1-6H3,(H,21,24)(H,22,26).
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate is sourced from PubChem (CID 118443977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).