methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate

C18H22N2O3 — CID 97214314

IUPACmethyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C[C@@H](C)n2cccc2)cc(C)c1C
InChIInChI=1S/C18H22N2O3/c1-12-9-15(11-16(14(12)3)18(22)23-4)19-17(21)10-13(2)20-7-5-6-8-20/h5-9,11,13H,10H2,1-4H3,(H,19,21)/t13-/m1/s1
InChIKeyDVNDBNPGPDVTCZ-CYBMUJFWSA-N
MW314.39 g/mol
LogP3.48
Rot. Bonds5

About methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate

methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate (PubChem CID 97214314) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate
PubChem CID97214314
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C[C@@H](C)n2cccc2)cc(C)c1C
InChIInChI=1S/C18H22N2O3/c1-12-9-15(11-16(14(12)3)18(22)23-4)19-17(21)10-13(2)20-7-5-6-8-20/h5-9,11,13H,10H2,1-4H3,(H,19,21)/t13-/m1/s1
InChIKeyDVNDBNPGPDVTCZ-CYBMUJFWSA-N
XLogP3.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
The IUPAC name of methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate (CID 97214314) is methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate is COC(=O)c1cc(NC(=O)C[C@@H](C)n2cccc2)cc(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
The InChIKey is DVNDBNPGPDVTCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-9-15(11-16(14(12)3)18(22)23-4)19-17(21)10-13(2)20-7-5-6-8-20/h5-9,11,13H,10H2,1-4H3,(H,19,21)/t13-/m1/s1.
What are the key properties of methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate?
methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate is sourced from PubChem (CID 97214314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).