2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid

C10H17NO3 — CID 141155147

IUPAC2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid
SMILESNCC(C(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C10H17NO3/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h7-8H,1-6,11H2,(H,13,14)
InChIKeyBMNURCNINYKESS-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.80
Rot. Bonds4

About 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid

2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid (PubChem CID 141155147) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid
PubChem CID141155147
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid
SMILESNCC(C(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C10H17NO3/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h7-8H,1-6,11H2,(H,13,14)
InChIKeyBMNURCNINYKESS-UHFFFAOYSA-N
XLogP0.80
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 54295609
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
2,2-dichloro-1-cycloheptylethanone
CID 45081064
1-cyclohexyl-2,2-bis(sulfanyl)ethanone
CID 87477865
4-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 15053856
2-aminoacetic acid;cerium;cyclohexanecarboxylic acid
CID 171776246
methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate
CID 165483331
3-amino-2-cyclohexylsulfinylpropanoic acid
CID 64686700
3-amino-1-cyclopropyl-2-hydroxypropan-1-one
CID 89038841
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
cyclotetracosanecarboxylic acid
CID 176986816
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid?
The IUPAC name of 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid (CID 141155147) is 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid is NCC(C(=O)O)C(=O)C1CCCCC1.
What is the InChIKey of 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid?
The InChIKey is BMNURCNINYKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h7-8H,1-6,11H2,(H,13,14).
What are the key properties of 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid?
2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid is sourced from PubChem (CID 141155147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).