ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate

C12H22N2O3 — CID 79393885

IUPACethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate
SMILESCCOC(=O)CCNCCCC(=O)NC1CC1
InChIInChI=1S/C12H22N2O3/c1-2-17-12(16)7-9-13-8-3-4-11(15)14-10-5-6-10/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyPMRNOFRNIHJOQL-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.59
Rot. Bonds9

About ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate

ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate (PubChem CID 79393885) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate
PubChem CID79393885
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate
SMILESCCOC(=O)CCNCCCC(=O)NC1CC1
InChIInChI=1S/C12H22N2O3/c1-2-17-12(16)7-9-13-8-3-4-11(15)14-10-5-6-10/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyPMRNOFRNIHJOQL-UHFFFAOYSA-N
XLogP0.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-(propylamino)butanamide
CID 79394678
ethyl 4-[[2-(cyclopentylamino)-2-oxoethyl]amino]butanoate
CID 60648375
4-[(3-amino-3-oxopropyl)amino]-N-cyclopropylbutanamide
CID 79394455
N-cyclopropyl-4-[[3-(methylamino)-3-oxopropyl]amino]butanamide
CID 79394133
N-cyclopropyl-3-(octylamino)propanamide
CID 79393740
N-cyclopropyl-3-[[3-(cyclopropylamino)-3-oxopropyl]amino]propanamide
CID 79394765
ethyl 4-[(4-carbamoylcyclohexyl)amino]-4-oxobutanoate
CID 60728078
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate
CID 79394631
N-cyclopropyl-4-[(2-hydroxy-2-methylpropyl)amino]butanamide
CID 79393786
ethyl 4-(4-hydroxybutanoylamino)cyclohexane-1-carboxylate
CID 79204995
4-(cyclobutylmethylamino)-N-cyclopropylbutanamide
CID 79393715
ethyl 3-(octylamino)propanoate
CID 46318537

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate (CID 79393885) is ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate is CCOC(=O)CCNCCCC(=O)NC1CC1.
What is the InChIKey of ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate?
The InChIKey is PMRNOFRNIHJOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-17-12(16)7-9-13-8-3-4-11(15)14-10-5-6-10/h10,13H,2-9H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate?
ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate is sourced from PubChem (CID 79393885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).