1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid

C12H21NO3 — CID 81362342

IUPAC1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCCC(CC)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H21NO3/c1-3-9(4-2)10(14)13-8-12(11(15)16)6-5-7-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXDKJOGDBRJPLFK-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds6

About 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 81362342) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID81362342
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCCC(CC)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H21NO3/c1-3-9(4-2)10(14)13-8-12(11(15)16)6-5-7-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXDKJOGDBRJPLFK-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 107570322
1-[[[2-(carbamoylamino)-3-methylpentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445099
1-[[[ethyl(methyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445339
4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120542838
1-[[[2-(aminomethyl)-4-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436421
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436713
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107570315
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cycloheptane-1-carboxylic acid
CID 107570320
1-[(3-methylpentanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114873836
1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436415
1-[(2-aminohexanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309229

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid (CID 81362342) is 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid is CCC(CC)C(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is XDKJOGDBRJPLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-9(4-2)10(14)13-8-12(11(15)16)6-5-7-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81362342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).