1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H28N2O3 — CID 106981578

IUPAC1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)C2CCCCC2CN)C1
InChIInChI=1S/C16H28N2O3/c1-11(2)16(15(20)21)7-8-18(10-16)14(19)13-6-4-3-5-12(13)9-17/h11-13H,3-10,17H2,1-2H3,(H,20,21)
InChIKeyXCVZGUCMKLPHTK-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106981578) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106981578
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)C2CCCCC2CN)C1
InChIInChI=1S/C16H28N2O3/c1-11(2)16(15(20)21)7-8-18(10-16)14(19)13-6-4-3-5-12(13)9-17/h11-13H,3-10,17H2,1-2H3,(H,20,21)
InChIKeyXCVZGUCMKLPHTK-UHFFFAOYSA-N
XLogP1.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyclopentyl(ethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983703
(3R)-1-[(1S)-2,2-dimethylcyclopropanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 129465596
[2-(aminomethyl)cyclohexyl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102743617
1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983688
[(1R,2S)-2-(aminomethyl)cyclopentyl]-pyrrolidin-1-ylmethanone
CID 131010813
1-[2-(aminomethyl)-3-methylbutanoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981552
1-[2-(tert-butylamino)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981561
1-[cyclopropyl(2-hydroxyethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983804
3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 106982802
1-[cyclobutylmethyl(ethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 107400103
1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981575
2-[1-[2-(aminomethyl)cyclohexanecarbonyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658176

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106981578) is 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)C2CCCCC2CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is XCVZGUCMKLPHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-11(2)16(15(20)21)7-8-18(10-16)14(19)13-6-4-3-5-12(13)9-17/h11-13H,3-10,17H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclohexanecarbonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106981578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).