3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride

C9H18ClNO4 — CID 170901625

IUPAC3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
SMILESCOC(=O)CCCN(C)CCC(=O)O.Cl
InChIInChI=1S/C9H17NO4.ClH/c1-10(7-5-8(11)12)6-3-4-9(13)14-2;/h3-7H2,1-2H3,(H,11,12);1H
InChIKeyKCFCBSIZNJXILS-UHFFFAOYSA-N
MW239.70 g/mol
LogP0.77
Rot. Bonds7

About 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride

3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride (PubChem CID 170901625) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
PubChem CID170901625
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
SMILESCOC(=O)CCCN(C)CCC(=O)O.Cl
InChIInChI=1S/C9H17NO4.ClH/c1-10(7-5-8(11)12)6-3-4-9(13)14-2;/h3-7H2,1-2H3,(H,11,12);1H
InChIKeyKCFCBSIZNJXILS-UHFFFAOYSA-N
XLogP0.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
dimethyl pentanedioate;hydrochloride
CID 175168861
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
methyl 3-[4-aminobutyl(methyl)amino]propanoate
CID 63380446
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
CID 62013452
dimethyl hexanedioate;molecular hydrogen
CID 173272620
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride (CID 170901625) is 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride is COC(=O)CCCN(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride?
The InChIKey is KCFCBSIZNJXILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.ClH/c1-10(7-5-8(11)12)6-3-4-9(13)14-2;/h3-7H2,1-2H3,(H,11,12);1H.
What are the key properties of 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride?
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 170901625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).