1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

C11H20N2O4 — CID 115451502

IUPAC1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCOCCCCNC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-17-7-3-2-6-12-10(16)13-8-11(4-5-11)9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyDKAJNWOUTFWRAZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.58
Rot. Bonds8

About 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451502) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115451502
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCOCCCCNC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-17-7-3-2-6-12-10(16)13-8-11(4-5-11)9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyDKAJNWOUTFWRAZ-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.58
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-[(4-propan-2-yloxybutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 106004382
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
1-[(4-methoxybutanoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449369
1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312514
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[(2-acetamidoethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451265
1-[(3-ethoxypropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433979
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-(5-methoxypentylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 114131676
1-[(4-methoxybutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362249
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[(3-cyclopentylpropylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106005250

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (CID 115451502) is 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is COCCCCNC(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DKAJNWOUTFWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-17-7-3-2-6-12-10(16)13-8-11(4-5-11)9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).