1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

C11H14N2O3 — CID 115181921

IUPAC1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cc[nH]c1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C11H14N2O3/c1-13(7-8-2-5-12-6-8)9(14)11(3-4-11)10(15)16/h2,5-6,12H,3-4,7H2,1H3,(H,15,16)
InChIKeyQKQHNIKQMXROAK-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.84
Rot. Bonds4

About 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115181921) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115181921
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cc[nH]c1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C11H14N2O3/c1-13(7-8-2-5-12-6-8)9(14)11(3-4-11)10(15)16/h2,5-6,12H,3-4,7H2,1H3,(H,15,16)
InChIKeyQKQHNIKQMXROAK-UHFFFAOYSA-N
XLogP0.84
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]oxetane-3-carboxylate
CID 115185150
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62095554
1,3-dimethyl-1-(1H-pyrrol-3-ylmethyl)urea
CID 115169243
1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181937
1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181917
N-methyl-N-(1H-pyrrol-3-ylmethyl)piperazine-1-carboxamide
CID 115171585
1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699895
3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid
CID 115165501
1-N-benzyl-1-N',1-N'-diethyl-1-N-methylcyclopropane-1,1-dicarboxamide
CID 108975527
4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166815654
3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
CID 115185011

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 115181921) is 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1cc[nH]c1)C(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QKQHNIKQMXROAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-13(7-8-2-5-12-6-8)9(14)11(3-4-11)10(15)16/h2,5-6,12H,3-4,7H2,1H3,(H,15,16).
What are the key properties of 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115181921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).