methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate

C13H23NO4 — CID 114450718

IUPACmethyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCC(=O)N(C)C)CC1
InChIInChI=1S/C13H23NO4/c1-14(2)12(15)8-9-18-11-6-4-10(5-7-11)13(16)17-3/h10-11H,4-9H2,1-3H3
InChIKeyLDDKEADQEQVUHU-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.21
Rot. Bonds5

About methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate

methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate (PubChem CID 114450718) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate
PubChem CID114450718
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCC(=O)N(C)C)CC1
InChIInChI=1S/C13H23NO4/c1-14(2)12(15)8-9-18-11-6-4-10(5-7-11)13(16)17-3/h10-11H,4-9H2,1-3H3
InChIKeyLDDKEADQEQVUHU-UHFFFAOYSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
3-[4-(hydroxymethyl)cyclohexyl]oxy-N,N-dimethylpropanamide
CID 106825531
methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
CID 114450672
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate
CID 106721827
4-(2-hydroxyethoxy)-N,N-dimethylcyclohexane-1-carboxamide
CID 66730434
methyl 4-(3-hydroxy-2-methylpropoxy)cyclohexane-1-carboxylate
CID 114450695
methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate
CID 114491375
methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
CID 114450817
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
3-methoxy-N,N-dimethylpropanamide
CID 159478663
N-[2-(dimethylamino)-2-oxoethyl]-3-piperidin-4-yloxypropanamide
CID 63874940

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate (CID 114450718) is methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCCC(=O)N(C)C)CC1.
What is the InChIKey of methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate?
The InChIKey is LDDKEADQEQVUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-14(2)12(15)8-9-18-11-6-4-10(5-7-11)13(16)17-3/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate?
methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 114450718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).