1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C12H21NO4 — CID 60889868

IUPAC1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCCO
InChIInChI=1S/C12H21NO4/c14-8-4-7-13-10(15)9-12(11(16)17)5-2-1-3-6-12/h14H,1-9H2,(H,13,15)(H,16,17)
InChIKeyWQCBRXHJCJEINA-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.91
Rot. Bonds6

About 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 60889868) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID60889868
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCCO
InChIInChI=1S/C12H21NO4/c14-8-4-7-13-10(15)9-12(11(16)17)5-2-1-3-6-12/h14H,1-9H2,(H,13,15)(H,16,17)
InChIKeyWQCBRXHJCJEINA-UHFFFAOYSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(6-hydroxyhexylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107846493
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62667350
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-(2-acetamidoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402208
1-[2-(3-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529686
1-[2-(3-methylsulfonylpropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54906188
1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867496
1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867554
N-(3-hydroxypropyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240439

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 60889868) is 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)NCCCO.
What is the InChIKey of 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is WQCBRXHJCJEINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c14-8-4-7-13-10(15)9-12(11(16)17)5-2-1-3-6-12/h14H,1-9H2,(H,13,15)(H,16,17).
What are the key properties of 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60889868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).