methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate

C9H17NO4 — CID 60926530

IUPACmethyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
SMILESCOC(=O)CCCNCCC(=O)OC
InChIInChI=1S/C9H17NO4/c1-13-8(11)4-3-6-10-7-5-9(12)14-2/h10H,3-7H2,1-2H3
InChIKeyPKWDNFDUWLDFKG-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.09
Rot. Bonds7

About methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate

methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate (PubChem CID 60926530) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
PubChem CID60926530
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
SMILESCOC(=O)CCCNCCC(=O)OC
InChIInChI=1S/C9H17NO4/c1-13-8(11)4-3-6-10-7-5-9(12)14-2/h10H,3-7H2,1-2H3
InChIKeyPKWDNFDUWLDFKG-UHFFFAOYSA-N
XLogP0.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879
methyl 3-[3-[3-(methylamino)propylamino]propylamino]propanoate
CID 58052069
CID 21360332
CID 21360332
methyl 4-(ethylamino)butanoate;dihydrochloride
CID 174870876
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
methyl 4-(decylamino)butanoate;hydrochloride
CID 71755516
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl 3-[3-(diethylamino)propylamino]propanoate
CID 43242751
methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate
CID 54900962
methyl 4-[2-[methyl(propan-2-yl)amino]ethylamino]butanoate
CID 62640130
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate?
The IUPAC name of methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate (CID 60926530) is methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate?
The canonical SMILES for methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate is COC(=O)CCCNCCC(=O)OC.
What is the InChIKey of methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate?
The InChIKey is PKWDNFDUWLDFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-13-8(11)4-3-6-10-7-5-9(12)14-2/h10H,3-7H2,1-2H3.
What are the key properties of methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate?
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate has a molecular weight of 203.24 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate is sourced from PubChem (CID 60926530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).