[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate

C8H17NO4 — CID 54396870

IUPAC[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate
SMILESCCC(O)(NC)OC(=O)CCCO
InChIInChI=1S/C8H17NO4/c1-3-8(12,9-2)13-7(11)5-4-6-10/h9-10,12H,3-6H2,1-2H3
InChIKeyVKPJZAAIAOOGKU-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.42
Rot. Bonds6

About [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate

[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate (PubChem CID 54396870) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate.

Molecular Properties

Compound Name[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate
PubChem CID54396870
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate
SMILESCCC(O)(NC)OC(=O)CCCO
InChIInChI=1S/C8H17NO4/c1-3-8(12,9-2)13-7(11)5-4-6-10/h9-10,12H,3-6H2,1-2H3
InChIKeyVKPJZAAIAOOGKU-UHFFFAOYSA-N
XLogP-0.42
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate
CID 139267372
trifluoromethyl 4-hydroxybutanoate
CID 59923275
propanoyl 4-hydroxybutanoate
CID 88799917
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
1,2,3-trihydroxypropan-2-yl hexadecanoate
CID 87428580
methyl 14-hydroxytetradecanoate
CID 13245690
cyclohexane;ethyl 4-hydroxybutanoate
CID 67158425
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
acetic acid;ethyl 4-hydroxybutanoate
CID 173148850

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate?
The IUPAC name of [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate (CID 54396870) is [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate.
What is the SMILES notation for [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate?
The canonical SMILES for [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate is CCC(O)(NC)OC(=O)CCCO.
What is the InChIKey of [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate?
The InChIKey is VKPJZAAIAOOGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-3-8(12,9-2)13-7(11)5-4-6-10/h9-10,12H,3-6H2,1-2H3.
What are the key properties of [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate?
[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate has a molecular weight of 191.23 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate is sourced from PubChem (CID 54396870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).