1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

C12H18N2O4 — CID 79325278

IUPAC1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCC(COC)NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-9(8-18-2)13-11(15)7-14-6-4-5-10(14)12(16)17/h4-6,9H,3,7-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyZEQULEDYJVURRO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.73
Rot. Bonds7

About 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325278) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325278
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCC(COC)NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-9(8-18-2)13-11(15)7-14-6-4-5-10(14)12(16)17/h4-6,9H,3,7-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyZEQULEDYJVURRO-UHFFFAOYSA-N
XLogP0.73
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 114176556
1-[2-oxo-2-(1-thiophen-2-ylpropylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325047
1-[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]pyrrole-2-carboxylic acid
CID 79324616
1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324084
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 113493694
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324085
2-(3-amino-2-oxo-1-pyridinyl)-N-pentan-3-ylacetamide
CID 62102777
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
N-(1-methoxybutan-2-yl)propanamide
CID 64590697
ethane;methoxyethane;1-phenacylpyrrole-2-carboxylic acid
CID 123758457
2-[2-[1-(ethylamino)ethyl]pyrrol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 79102465
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325278) is 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is CCC(COC)NC(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is ZEQULEDYJVURRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-9(8-18-2)13-11(15)7-14-6-4-5-10(14)12(16)17/h4-6,9H,3,7-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).