1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C12H16N2O4 — CID 114608926

IUPAC1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOCCn1cccc1C(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C12H16N2O4/c1-18-8-7-14-6-2-3-9(14)10(15)13-12(4-5-12)11(16)17/h2-3,6H,4-5,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyTZBOZQFTSXBREN-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.48
Rot. Bonds6

About 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 114608926) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID114608926
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOCCn1cccc1C(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C12H16N2O4/c1-18-8-7-14-6-2-3-9(14)10(15)13-12(4-5-12)11(16)17/h2-3,6H,4-5,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyTZBOZQFTSXBREN-UHFFFAOYSA-N
XLogP0.48
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(hydroxymethyl)cyclopropyl]-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609814
1-[(1-propylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43639039
1-(2-methoxyethyl)-N-(4-methylpiperidin-4-yl)pyrrole-2-carboxamide
CID 114696201
1-[(1-ethylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43638907
1-[1-(2-methoxyethyl)pyrrol-2-yl]ethanone
CID 45086402
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 112748853
3-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608589
1-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 114608649
N-[(4-hydroxyoxan-4-yl)methyl]-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609728
3-hydroxy-2-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608626
3-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]pyridine-4-carboxylic acid
CID 114608879
N-(2,3-dihydroxy-2-methylpropyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609704

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 114608926) is 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid is COCCn1cccc1C(=O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is TZBOZQFTSXBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-8-7-14-6-2-3-9(14)10(15)13-12(4-5-12)11(16)17/h2-3,6H,4-5,7-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114608926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).