methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate

C13H21NO3 — CID 23088685

IUPACmethyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C13H21NO3/c1-17-13(16)11-6-4-10(5-7-11)12(15)14-8-2-3-9-14/h10-11H,2-9H2,1H3
InChIKeyAIIVJZCXCZOSJC-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.59
Rot. Bonds2

About methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate

methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate (PubChem CID 23088685) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate
PubChem CID23088685
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C13H21NO3/c1-17-13(16)11-6-4-10(5-7-11)12(15)14-8-2-3-9-14/h10-11H,2-9H2,1H3
InChIKeyAIIVJZCXCZOSJC-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate (CID 23088685) is methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate?
The InChIKey is AIIVJZCXCZOSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-17-13(16)11-6-4-10(5-7-11)12(15)14-8-2-3-9-14/h10-11H,2-9H2,1H3.
What are the key properties of methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate?
methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23088685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).