1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid

C12H22N2O2 — CID 115243109

IUPAC1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCN1CCC(CCNCC2(C(=O)O)CC2)C1
InChIInChI=1S/C12H22N2O2/c1-14-7-3-10(8-14)2-6-13-9-12(4-5-12)11(15)16/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyBYFJCNHNSAEXES-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.78
Rot. Bonds6

About 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid

1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115243109) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115243109
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCN1CCC(CCNCC2(C(=O)O)CC2)C1
InChIInChI=1S/C12H22N2O2/c1-14-7-3-10(8-14)2-6-13-9-12(4-5-12)11(15)16/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyBYFJCNHNSAEXES-UHFFFAOYSA-N
XLogP0.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 115183879
1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropan-1-amine
CID 115256999
2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220913
1-[(1-methylpiperidin-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928821
3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220444
1-[[(1-methylpiperidin-4-yl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446682
1-[2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 114515072
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
N-ethyl-N'-[2-(1-methylpyrrolidin-3-yl)ethyl]ethane-1,2-diamine
CID 115206064
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
CID 115163740
N-methyl-1-(methylaminomethyl)-N-[2-(1-methylpyrrolidin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 115183166
N'-[2-(1-methylpyrrolidin-3-yl)ethyl]oxamide
CID 115192169

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid (CID 115243109) is 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid is CN1CCC(CCNCC2(C(=O)O)CC2)C1.
What is the InChIKey of 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BYFJCNHNSAEXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-14-7-3-10(8-14)2-6-13-9-12(4-5-12)11(15)16/h10,13H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 0.78, 6 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)ethylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115243109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).