methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate

C16H17N3O5 — CID 11244424

IUPACmethyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)Nn1cc(NC(=O)c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C16H17N3O5/c1-10-13(15(21)23-2)12(9-19(10)18-16(22)24-3)17-14(20)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,20)(H,18,22)
InChIKeyFHXWJKGHKYWYFQ-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.15
Rot. Bonds4

About methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate

methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate (PubChem CID 11244424) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate
PubChem CID11244424
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)Nn1cc(NC(=O)c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C16H17N3O5/c1-10-13(15(21)23-2)12(9-19(10)18-16(22)24-3)17-14(20)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,20)(H,18,22)
InChIKeyFHXWJKGHKYWYFQ-UHFFFAOYSA-N
XLogP2.15
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-amino-3-benzamido-5-methylpyrrole-2,4-dicarboxylate
CID 11267539
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
methyl 5-[(4-benzamido-2,5-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36553426
methyl 7-benzamido-2,4-dimethyl-1,3-dioxoisoindole-5-carboxylate
CID 57341599
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
methyl 2-benzamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071066
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
N-[2-(methylamino)phenyl]benzamide
CID 101444547
ethane;N-(2-methyl-4-propan-2-ylphenyl)benzamide
CID 156850007

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate (CID 11244424) is methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate is COC(=O)Nn1cc(NC(=O)c2ccccc2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate?
The InChIKey is FHXWJKGHKYWYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-13(15(21)23-2)12(9-19(10)18-16(22)24-3)17-14(20)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,20)(H,18,22).
What are the key properties of methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate?
methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzamido-1-(methoxycarbonylamino)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 11244424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).