1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid

C12H20N2O4 — CID 62096447

IUPAC1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(CC(=O)NC)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H20N2O4/c1-3-7-14(8-9(15)13-2)10(16)12(11(17)18)5-4-6-12/h3-8H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyVYRKDCDOXWETDZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.23
Rot. Bonds6

About 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid

1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62096447) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62096447
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(CC(=O)NC)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H20N2O4/c1-3-7-14(8-9(15)13-2)10(16)12(11(17)18)5-4-6-12/h3-8H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyVYRKDCDOXWETDZ-UHFFFAOYSA-N
XLogP0.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096473
1-(diethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097273
4-amino-N-[2-(methylamino)-2-oxoethyl]-N-propyloxane-4-carboxamide
CID 115294462
1-[2-(dimethylamino)ethyl-propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097169
2-ethyl-1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83063850
2-[(2-bromoacetyl)-propylamino]-N-methylacetamide
CID 63680296
N-[2-(methylamino)-2-oxoethyl]-N-propyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710228
4-[[2-(methylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
CID 61041902
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
CID 76921395
1-[butyl(ethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62097468
2-methyl-2-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-N-propylpropanamide
CID 62848178
cis-(1S,3R)-3-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092043

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 62096447) is 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid is CCCN(CC(=O)NC)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is VYRKDCDOXWETDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-7-14(8-9(15)13-2)10(16)12(11(17)18)5-4-6-12/h3-8H2,1-2H3,(H,13,15)(H,17,18).
What are the key properties of 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62096447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).