1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid

C13H22N2O3 — CID 63721453

IUPAC1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2CCCC(N)C2)CC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-8-6-15(7-11(8)13(17)18)12(16)9-3-2-4-10(14)5-9/h8-11H,2-7,14H2,1H3,(H,17,18)
InChIKeyPSVWEONBDUZHIR-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.68
Rot. Bonds2

About 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid

1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721453) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721453
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2CCCC(N)C2)CC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-8-6-15(7-11(8)13(17)18)12(16)9-3-2-4-10(14)5-9/h8-11H,2-7,14H2,1H3,(H,17,18)
InChIKeyPSVWEONBDUZHIR-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclobutanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721542
(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122126142
1-(3-aminocyclohexanecarbonyl)piperidine-4-carboxylic acid
CID 63046092
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride
CID 119803631
(3-aminocyclopentyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 81464820
(3-aminocyclohexyl)-(3-methyl-4-phenylpiperidin-1-yl)methanone
CID 119805710
(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
(3-aminocyclopentyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958585
cis-(1S,3R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 124552883

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63721453) is 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)C2CCCC(N)C2)CC1C(=O)O.
What is the InChIKey of 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PSVWEONBDUZHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8-6-15(7-11(8)13(17)18)12(16)9-3-2-4-10(14)5-9/h8-11H,2-7,14H2,1H3,(H,17,18).
What are the key properties of 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).