methyl 4-cyclohexylpyrrolidine-3-carboxylate

C12H21NO2 — CID 114486447

IUPACmethyl 4-cyclohexylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3
InChIKeyOTUWIMKVPNIHSG-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.58
Rot. Bonds2

About methyl 4-cyclohexylpyrrolidine-3-carboxylate

methyl 4-cyclohexylpyrrolidine-3-carboxylate (PubChem CID 114486447) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 4-cyclohexylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclohexylpyrrolidine-3-carboxylate
PubChem CID114486447
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 4-cyclohexylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3
InChIKeyOTUWIMKVPNIHSG-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-cyclohexylpyrrolidine-3-carboxylate (CID 114486447) is methyl 4-cyclohexylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-cyclohexylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-cyclohexylpyrrolidine-3-carboxylate is COC(=O)C1CNCC1C1CCCCC1.
What is the InChIKey of methyl 4-cyclohexylpyrrolidine-3-carboxylate?
The InChIKey is OTUWIMKVPNIHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-15-12(14)11-8-13-7-10(11)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3.
What are the key properties of methyl 4-cyclohexylpyrrolidine-3-carboxylate?
methyl 4-cyclohexylpyrrolidine-3-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexylpyrrolidine-3-carboxylate is sourced from PubChem (CID 114486447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).