1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

C13H22N2O3 — CID 64554446

IUPAC1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCC(N)(C(=O)N2CCC(C(=O)O)C2)C1
InChIInChI=1S/C13H22N2O3/c1-9-3-2-5-13(14,7-9)12(18)15-6-4-10(8-15)11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17)
InChIKeyMTEUSFHRRMXGMM-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.83
Rot. Bonds2

About 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 64554446) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
PubChem CID64554446
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCC(N)(C(=O)N2CCC(C(=O)O)C2)C1
InChIInChI=1S/C13H22N2O3/c1-9-3-2-5-13(14,7-9)12(18)15-6-4-10(8-15)11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17)
InChIKeyMTEUSFHRRMXGMM-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709787
3-Amino-1-[3-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 107323002
3-Amino-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 107323453
3-Amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
CID 107323628
1-[2-Amino-2-(4,4-difluorocyclohexyl)acetyl]pyrrolidine-3-carboxylic acid
CID 166305545
2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 68765529
2-(3-Amino-2-oxopyrrolidin-1-yl)-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 68765531
(2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 90786839
(3R,4S)-3-amino-1-(2-aminoacetyl)-4-butylpyrrolidine-3-carboxylic acid
CID 134594521
(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid
CID 134594522
(4R)-1-[(2S)-2-aminopropanoyl]-4-butylpyrrolidine-3-carboxylic acid
CID 145304711
(3R,4S)-3-amino-4-butyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 147399788

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (CID 64554446) is 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is CC1CCCC(N)(C(=O)N2CCC(C(=O)O)C2)C1.
What is the InChIKey of 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MTEUSFHRRMXGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-3-2-5-13(14,7-9)12(18)15-6-4-10(8-15)11(16)17/h9-10H,2-8,14H2,1H3,(H,16,17).
What are the key properties of 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-3-methylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64554446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).