methyl 4-(3-hydroxypropylamino)butanoate

C8H17NO3 — CID 43392879

IUPACmethyl 4-(3-hydroxypropylamino)butanoate
SMILESCOC(=O)CCCNCCCO
InChIInChI=1S/C8H17NO3/c1-12-8(11)4-2-5-9-6-3-7-10/h9-10H,2-7H2,1H3
InChIKeyUHMXSAXWGHLDSH-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.09
Rot. Bonds7

About methyl 4-(3-hydroxypropylamino)butanoate

methyl 4-(3-hydroxypropylamino)butanoate (PubChem CID 43392879) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl 4-(3-hydroxypropylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxypropylamino)butanoate
PubChem CID43392879
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namemethyl 4-(3-hydroxypropylamino)butanoate
SMILESCOC(=O)CCCNCCCO
InChIInChI=1S/C8H17NO3/c1-12-8(11)4-2-5-9-6-3-7-10/h9-10H,2-7H2,1H3
InChIKeyUHMXSAXWGHLDSH-UHFFFAOYSA-N
XLogP-0.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.09
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

methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 4-(ethylamino)butanoate;dihydrochloride
CID 174870876
methyl 4-(decylamino)butanoate;hydrochloride
CID 71755516
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
methyl 4-[2-[methyl(propan-2-yl)amino]ethylamino]butanoate
CID 62640130
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxypropylamino)butanoate?
The IUPAC name of methyl 4-(3-hydroxypropylamino)butanoate (CID 43392879) is methyl 4-(3-hydroxypropylamino)butanoate.
What is the SMILES notation for methyl 4-(3-hydroxypropylamino)butanoate?
The canonical SMILES for methyl 4-(3-hydroxypropylamino)butanoate is COC(=O)CCCNCCCO.
What is the InChIKey of methyl 4-(3-hydroxypropylamino)butanoate?
The InChIKey is UHMXSAXWGHLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-12-8(11)4-2-5-9-6-3-7-10/h9-10H,2-7H2,1H3.
What are the key properties of methyl 4-(3-hydroxypropylamino)butanoate?
methyl 4-(3-hydroxypropylamino)butanoate has a molecular weight of 175.23 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxypropylamino)butanoate is sourced from PubChem (CID 43392879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).