methyl 1-acetamido-4-oxocyclohexane-1-carboxylate

C10H15NO4 — CID 10584690

IUPACmethyl 1-acetamido-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)=O)CCC(=O)CC1
InChIInChI=1S/C10H15NO4/c1-7(12)11-10(9(14)15-2)5-3-8(13)4-6-10/h3-6H2,1-2H3,(H,11,12)
InChIKeyPDCIYFZIAMDNJR-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.18
Rot. Bonds2

About methyl 1-acetamido-4-oxocyclohexane-1-carboxylate

methyl 1-acetamido-4-oxocyclohexane-1-carboxylate (PubChem CID 10584690) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl 1-acetamido-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetamido-4-oxocyclohexane-1-carboxylate
PubChem CID10584690
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl 1-acetamido-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(C)=O)CCC(=O)CC1
InChIInChI=1S/C10H15NO4/c1-7(12)11-10(9(14)15-2)5-3-8(13)4-6-10/h3-6H2,1-2H3,(H,11,12)
InChIKeyPDCIYFZIAMDNJR-UHFFFAOYSA-N
XLogP0.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-acetamido-4-aminocyclohexane-1-carboxylate;hydrochloride
CID 22362402
methyl 1-cyano-4-oxocyclohexane-1-carboxylate
CID 10821265
methyl 1-acetamido-3-(18F)fluorocyclobutane-1-carboxylate
CID 59557463
dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate
CID 25208497
methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate
CID 102294862
methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate
CID 130055263
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl 1-(cyclopenta-1,3-diene-1-carbonylamino)cyclopropane-1-carboxylate
CID 141293142
4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate
CID 11005970
cyclopropanone;propan-2-one
CID 68522509
(2S)-2-acetamido-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 13187696
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetamido-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-acetamido-4-oxocyclohexane-1-carboxylate (CID 10584690) is methyl 1-acetamido-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-acetamido-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-acetamido-4-oxocyclohexane-1-carboxylate is COC(=O)C1(NC(C)=O)CCC(=O)CC1.
What is the InChIKey of methyl 1-acetamido-4-oxocyclohexane-1-carboxylate?
The InChIKey is PDCIYFZIAMDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(12)11-10(9(14)15-2)5-3-8(13)4-6-10/h3-6H2,1-2H3,(H,11,12).
What are the key properties of methyl 1-acetamido-4-oxocyclohexane-1-carboxylate?
methyl 1-acetamido-4-oxocyclohexane-1-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetamido-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10584690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).