2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid

C12H22N2O3 — CID 81164737

IUPAC2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
SMILESCCCCNC(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C12H22N2O3/c1-2-3-7-13-11(17)14-9-12(5-4-6-12)8-10(15)16/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOHHVDIMBVZDMEQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.73
Rot. Bonds7

About 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid

2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid (PubChem CID 81164737) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
PubChem CID81164737
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
SMILESCCCCNC(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C12H22N2O3/c1-2-3-7-13-11(17)14-9-12(5-4-6-12)8-10(15)16/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOHHVDIMBVZDMEQ-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791
1-butyl-3-[(1-ethylcyclobutyl)methyl]urea
CID 103740930
2-[1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63959204
4-[(1-propylcyclobutyl)methylcarbamoylamino]butanoic acid
CID 122006389
2-[1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81163436
2-[1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81162365
2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
2-[1-[(2,2-dimethylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 103463370
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea
CID 115456919
2-[1-[(3-methylsulfanylbutylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 113494169
2-[1-[(dimethylaminocarbamoylamino)methyl]cyclobutyl]acetic acid
CID 83019357
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid (CID 81164737) is 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid is CCCCNC(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid?
The InChIKey is OHHVDIMBVZDMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-3-7-13-11(17)14-9-12(5-4-6-12)8-10(15)16/h2-9H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid?
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid has a molecular weight of 242.32 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).