1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

C12H22N2O4 — CID 113312514

IUPAC1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCCCOCCNC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-3-7-18-8-6-13-11(17)14-9-12(4-5-12)10(15)16/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyULHXDNHKGNVQIM-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds9

About 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312514) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID113312514
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCCCOCCNC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-3-7-18-8-6-13-11(17)14-9-12(4-5-12)10(15)16/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyULHXDNHKGNVQIM-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxypropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433979
1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451502
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106239344
1-[(2-acetamidoethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451265
1-[(2-cyclohexyloxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451664
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 80541936
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
1-[(3-cyclopentylpropylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106005250
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (CID 113312514) is 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is CCCCOCCNC(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ULHXDNHKGNVQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-3-7-18-8-6-13-11(17)14-9-12(4-5-12)10(15)16/h2-9H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).