4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid

C13H24N2O2 — CID 65073020

IUPAC4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C2CCCN(C)CC2)CC1C(=O)O
InChIInChI=1S/C13H24N2O2/c1-10-8-15(9-12(10)13(16)17)11-4-3-6-14(2)7-5-11/h10-12H,3-9H2,1-2H3,(H,16,17)
InChIKeyRYOBXLDTDPRBOM-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.12
Rot. Bonds2

About 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid

4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 65073020) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID65073020
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C2CCCN(C)CC2)CC1C(=O)O
InChIInChI=1S/C13H24N2O2/c1-10-8-15(9-12(10)13(16)17)11-4-3-6-14(2)7-5-11/h10-12H,3-9H2,1-2H3,(H,16,17)
InChIKeyRYOBXLDTDPRBOM-UHFFFAOYSA-N
XLogP1.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid (CID 65073020) is 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid is CC1CN(C2CCCN(C)CC2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is RYOBXLDTDPRBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-10-8-15(9-12(10)13(16)17)11-4-3-6-14(2)7-5-11/h10-12H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 240.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65073020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).