methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate

C14H20N2O4 — CID 31841297

IUPACmethyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C14H20N2O4/c1-10(17)11-8-12(16-9-11)14(19)15-7-5-3-4-6-13(18)20-2/h8-9,16H,3-7H2,1-2H3,(H,15,19)
InChIKeyCWNYBCRQRHYLQV-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.68
Rot. Bonds8

About methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate

methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate (PubChem CID 31841297) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate
PubChem CID31841297
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C14H20N2O4/c1-10(17)11-8-12(16-9-11)14(19)15-7-5-3-4-6-13(18)20-2/h8-9,16H,3-7H2,1-2H3,(H,15,19)
InChIKeyCWNYBCRQRHYLQV-UHFFFAOYSA-N
XLogP1.68
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide
CID 103918698
4-acetyl-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
CID 43394553
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
CID 42575949
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
4-acetyl-N-[3-(2-fluoro-N-methylanilino)propyl]-1H-pyrrole-2-carboxamide
CID 47065717
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118
4-acetyl-N-[(2R)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide
CID 83039375
methyl 6-(2H-triazole-4-carbonylamino)hexanoate
CID 47336093
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
methyl 5-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoate
CID 86848865

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate (CID 31841297) is methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate?
The InChIKey is CWNYBCRQRHYLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(17)11-8-12(16-9-11)14(19)15-7-5-3-4-6-13(18)20-2/h8-9,16H,3-7H2,1-2H3,(H,15,19).
What are the key properties of methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate?
methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate has a molecular weight of 280.32 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate is sourced from PubChem (CID 31841297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).