methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate

C14H26N2O2 — CID 62976040

IUPACmethyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC2CCCCCC2)CCN(C)C1
InChIInChI=1S/C14H26N2O2/c1-16-10-9-14(11-16,13(17)18-2)15-12-7-5-3-4-6-8-12/h12,15H,3-11H2,1-2H3
InChIKeyCKLIPKBYZVLZTI-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.55
Rot. Bonds3

About methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate

methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate (PubChem CID 62976040) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate
PubChem CID62976040
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Namemethyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC2CCCCCC2)CCN(C)C1
InChIInChI=1S/C14H26N2O2/c1-16-10-9-14(11-16,13(17)18-2)15-12-7-5-3-4-6-8-12/h12,15H,3-11H2,1-2H3
InChIKeyCKLIPKBYZVLZTI-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate (CID 62976040) is methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate is COC(=O)C1(NC2CCCCCC2)CCN(C)C1.
What is the InChIKey of methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is CKLIPKBYZVLZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-16-10-9-14(11-16,13(17)18-2)15-12-7-5-3-4-6-8-12/h12,15H,3-11H2,1-2H3.
What are the key properties of methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate?
methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cycloheptylamino)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 62976040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).