ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate

C11H17NO4 — CID 88904490

IUPACethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CC(C)=O)CCC1
InChIInChI=1S/C11H17NO4/c1-3-16-10(15)11(5-4-6-11)12-9(14)7-8(2)13/h3-7H2,1-2H3,(H,12,14)
InChIKeyXGPNVPJIHKIZNS-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.57
Rot. Bonds5

About ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate

ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate (PubChem CID 88904490) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate
PubChem CID88904490
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CC(C)=O)CCC1
InChIInChI=1S/C11H17NO4/c1-3-16-10(15)11(5-4-6-11)12-9(14)7-8(2)13/h3-7H2,1-2H3,(H,12,14)
InChIKeyXGPNVPJIHKIZNS-UHFFFAOYSA-N
XLogP0.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.57
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

ethyl 1-[(2-chloroacetyl)amino]cyclopropane-1-carboxylate
CID 155893544
ethyl 1-[(1-ethoxycarbonylcyclopropyl)carbamoylamino]cyclopropane-1-carboxylate
CID 53399515
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 1-[(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)amino]cyclobutane-1-carboxylate
CID 50971554
ethyl 1-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]cyclohexane-1-carboxylate
CID 55968191
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
N-[1-(4-methoxyphenyl)cyclobutyl]-3-oxobutanamide
CID 110477390
pentadecyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722475
nonyl 1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91722454

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate (CID 88904490) is ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate is CCOC(=O)C1(NC(=O)CC(C)=O)CCC1.
What is the InChIKey of ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate?
The InChIKey is XGPNVPJIHKIZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-16-10(15)11(5-4-6-11)12-9(14)7-8(2)13/h3-7H2,1-2H3,(H,12,14).
What are the key properties of ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate?
ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-oxobutanoylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 88904490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).