1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C13H22N2O3 — CID 115183879

IUPAC1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN1CCC(CCNC(=O)C2(C(=O)O)CCC2)C1
InChIInChI=1S/C13H22N2O3/c1-15-8-4-10(9-15)3-7-14-11(16)13(12(17)18)5-2-6-13/h10H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyJLYHTYXWGGIOAG-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.70
Rot. Bonds5

About 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 115183879) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID115183879
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN1CCC(CCNC(=O)C2(C(=O)O)CCC2)C1
InChIInChI=1S/C13H22N2O3/c1-15-8-4-10(9-15)3-7-14-11(16)13(12(17)18)5-2-6-13/h10H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyJLYHTYXWGGIOAG-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243109
1-[(1-methylpiperidin-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035174
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
1-amino-N-[2-(1-methylpiperidin-4-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119865912
1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 80589199
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
CID 115163740
N'-[2-(1-methylpyrrolidin-3-yl)ethyl]oxamide
CID 115192169
1-(2-piperidin-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 55034653
2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid
CID 115179485
1-(hydroxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 115184095
1-[2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 114515072
1-[(4-methylmorpholin-2-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 79070971

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 115183879) is 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is CN1CCC(CCNC(=O)C2(C(=O)O)CCC2)C1.
What is the InChIKey of 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is JLYHTYXWGGIOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-15-8-4-10(9-15)3-7-14-11(16)13(12(17)18)5-2-6-13/h10H,2-9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115183879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).