1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid

C12H22N2O3 — CID 55165176

IUPAC1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCCCN)C1
InChIInChI=1S/C12H22N2O3/c1-12(11(16)17)6-8-14(9-12)10(15)5-3-2-4-7-13/h2-9,13H2,1H3,(H,16,17)
InChIKeyXXKLANNMUSSLCW-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds6

About 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55165176) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55165176
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCCCN)C1
InChIInChI=1S/C12H22N2O3/c1-12(11(16)17)6-8-14(9-12)10(15)5-3-2-4-7-13/h2-9,13H2,1H3,(H,16,17)
InChIKeyXXKLANNMUSSLCW-UHFFFAOYSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
1-(7-aminoheptanoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123998
7-amino-1-(4,4-dimethylpiperidin-1-yl)heptan-1-one
CID 55157660
1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710863
1-(6-aminohexanoyl)-4-propylpiperidine-4-carboxylic acid
CID 63125457
4-methyl-1-pentanoylpiperidine-4-carboxylic acid
CID 63123206
3-methyl-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 63146625
7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
7-amino-1-(3-methyl-3-phenylpiperidin-1-yl)heptan-1-one
CID 119786941
6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
CID 91109495
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 55165176) is 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCCCCN)C1.
What is the InChIKey of 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XXKLANNMUSSLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(11(16)17)6-8-14(9-12)10(15)5-3-2-4-7-13/h2-9,13H2,1H3,(H,16,17).
What are the key properties of 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55165176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).