1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C11H14N2O3 — CID 115181937

IUPAC1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCc2cc[nH]c2)CC1
InChIInChI=1S/C11H14N2O3/c14-9(11(3-4-11)10(15)16)13-6-2-8-1-5-12-7-8/h1,5,7,12H,2-4,6H2,(H,13,14)(H,15,16)
InChIKeyQSONEEGFLXTLBT-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.54
Rot. Bonds5

About 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115181937) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115181937
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCc2cc[nH]c2)CC1
InChIInChI=1S/C11H14N2O3/c14-9(11(3-4-11)10(15)16)13-6-2-8-1-5-12-7-8/h1,5,7,12H,2-4,6H2,(H,13,14)(H,15,16)
InChIKeyQSONEEGFLXTLBT-UHFFFAOYSA-N
XLogP0.54
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride
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2-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
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CID 115181931
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid
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3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
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3-chloro-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
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1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181921
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CID 108970621

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 115181937) is 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)NCCc2cc[nH]c2)CC1.
What is the InChIKey of 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QSONEEGFLXTLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-9(11(3-4-11)10(15)16)13-6-2-8-1-5-12-7-8/h1,5,7,12H,2-4,6H2,(H,13,14)(H,15,16).
What are the key properties of 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115181937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).