azanium 2-hydroxy-2-methoxycarbonylpentanoate

C7H15NO5 — CID 139684645

IUPACazanium 2-hydroxy-2-methoxycarbonylpentanoate
SMILESCCCC(O)(C(=O)[O-])C(=O)OC.[NH4+]
InChIInChI=1S/C7H12O5.H3N/c1-3-4-7(11,5(8)9)6(10)12-2;/h11H,3-4H2,1-2H3,(H,8,9);1H3
InChIKeyBHSJTOIYZUBKGQ-UHFFFAOYSA-N
MW193.20 g/mol
LogP-1.18
Rot. Bonds4

About azanium 2-hydroxy-2-methoxycarbonylpentanoate

azanium 2-hydroxy-2-methoxycarbonylpentanoate (PubChem CID 139684645) has the molecular formula C7H15NO5 and a molecular weight of 193.20 g/mol. Its IUPAC name is azanium 2-hydroxy-2-methoxycarbonylpentanoate.

Molecular Properties

Compound Nameazanium 2-hydroxy-2-methoxycarbonylpentanoate
PubChem CID139684645
Molecular FormulaC7H15NO5
Molecular Weight193.20 g/mol
Exact Mass193.10
IUPAC Nameazanium 2-hydroxy-2-methoxycarbonylpentanoate
SMILESCCCC(O)(C(=O)[O-])C(=O)OC.[NH4+]
InChIInChI=1S/C7H12O5.H3N/c1-3-4-7(11,5(8)9)6(10)12-2;/h11H,3-4H2,1-2H3,(H,8,9);1H3
InChIKeyBHSJTOIYZUBKGQ-UHFFFAOYSA-N
XLogP-1.18
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
methyl 2-(hydroxyamino)-2-methylpentanoate
CID 131859710
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
2-ethyl-2-hydroxypentanoate
CID 18183072
methyl 2-amino-2-ethylpentanoate
CID 88885307
methyl 2-(ethylamino)-2-propylpentanoate
CID 60787868
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2-[(dimethylamino)methyl]-2-propylpentanoate
CID 10846364
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515

Frequently Asked Questions

What is the IUPAC name of azanium 2-hydroxy-2-methoxycarbonylpentanoate?
The IUPAC name of azanium 2-hydroxy-2-methoxycarbonylpentanoate (CID 139684645) is azanium 2-hydroxy-2-methoxycarbonylpentanoate.
What is the SMILES notation for azanium 2-hydroxy-2-methoxycarbonylpentanoate?
The canonical SMILES for azanium 2-hydroxy-2-methoxycarbonylpentanoate is CCCC(O)(C(=O)[O-])C(=O)OC.[NH4+].
What is the InChIKey of azanium 2-hydroxy-2-methoxycarbonylpentanoate?
The InChIKey is BHSJTOIYZUBKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5.H3N/c1-3-4-7(11,5(8)9)6(10)12-2;/h11H,3-4H2,1-2H3,(H,8,9);1H3.
What are the key properties of azanium 2-hydroxy-2-methoxycarbonylpentanoate?
azanium 2-hydroxy-2-methoxycarbonylpentanoate has a molecular weight of 193.20 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-hydroxy-2-methoxycarbonylpentanoate is sourced from PubChem (CID 139684645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).