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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Related Compounds

1-(4,4-dimethylcyclohexyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65065747
1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 3162006
(3S,4S)-4-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 114086373
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 82857025
1-cyclopropyl-3-methylpiperidine-4-carboxylic acid
CID 83846866
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133110337
2-[1-(1-methylazepan-4-yl)piperidin-3-yl]acetic acid
CID 65072818
1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
CID 65073070
4-methyl-1-[3-(2-methylpropyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 107430438
1-(2-hydroxycyclopentyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721763
4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 55230911
1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
CID 65072667

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).