1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid

C12H18N2O4 — CID 63286611

IUPAC1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H18N2O4/c1-18-9-8-14(7-3-6-13)10(15)12(11(16)17)4-2-5-12/h2-5,7-9H2,1H3,(H,16,17)
InChIKeyRFCDHMFNLQEBKQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.63
Rot. Bonds7

About 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 63286611) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID63286611
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H18N2O4/c1-18-9-8-14(7-3-6-13)10(15)12(11(16)17)4-2-5-12/h2-5,7-9H2,1H3,(H,16,17)
InChIKeyRFCDHMFNLQEBKQ-UHFFFAOYSA-N
XLogP0.63
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 63286552
1-[2-methoxyethyl(3-methoxypropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096795
1-[2-[2-cyanoethyl(2-methoxyethyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63285133
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
N-(2-cyanoethyl)-N-(2-methoxyethyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79884629
1-cyano-N-ethyl-N-(2-methoxyethyl)cyclobutane-1-carboxamide
CID 78994668
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63681268
1-[3-methoxypropyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62985662
N-(2-cyanoethyl)-N-(2-methoxyethyl)cycloheptanecarboxamide
CID 55167313
cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092315
N-(2-cyanoethyl)-N-(2-methoxyethyl)nonanamide
CID 63237477

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 63286611) is 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid is COCCN(CCC#N)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is RFCDHMFNLQEBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-18-9-8-14(7-3-6-13)10(15)12(11(16)17)4-2-5-12/h2-5,7-9H2,1H3,(H,16,17).
What are the key properties of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 63286611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).