3-carboxypropyl-methoxycarbonyl-methylideneazanium

C7H12NO4+ — CID 91422702

IUPAC3-carboxypropyl-methoxycarbonyl-methylideneazanium
SMILESC=[N+](CCCC(=O)O)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-8(7(11)12-2)5-3-4-6(9)10/h1,3-5H2,2H3/p+1
InChIKeyIKIPRPLWPZVLIM-UHFFFAOYSA-O
MW174.18 g/mol
LogP0.33
Rot. Bonds4

About 3-carboxypropyl-methoxycarbonyl-methylideneazanium

3-carboxypropyl-methoxycarbonyl-methylideneazanium (PubChem CID 91422702) has the molecular formula C7H12NO4+ and a molecular weight of 174.18 g/mol. Its IUPAC name is 3-carboxypropyl-methoxycarbonyl-methylideneazanium.

Molecular Properties

Compound Name3-carboxypropyl-methoxycarbonyl-methylideneazanium
PubChem CID91422702
Molecular FormulaC7H12NO4+
Molecular Weight174.18 g/mol
Exact Mass174.08
IUPAC Name3-carboxypropyl-methoxycarbonyl-methylideneazanium
SMILESC=[N+](CCCC(=O)O)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-8(7(11)12-2)5-3-4-6(9)10/h1,3-5H2,2H3/p+1
InChIKeyIKIPRPLWPZVLIM-UHFFFAOYSA-O
XLogP0.33
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Methoxycarbonyl)(methyl)amino]butanoic acid
CID 18442970
4-[Formyl(methyl)amino]butanoic acid
CID 19820848
4-(Diformylamino)butanoic acid
CID 59869417
4-[Methoxycarbonyl(methyl)amino]-3-methylbutanoic acid
CID 87319904
4-[Carboxy(methyl)amino]butanoic acid
CID 122599761
4-[Butoxycarbonyl(methyl)amino]butanoic acid
CID 134521807
4-[(Ethoxycarbonyl)(methyl)amino]butanoic acid
CID 43090042
4-[Formyl(methoxycarbonyl)amino]butanoic acid
CID 101093754
CID 101845132
CID 101845132
4-[Chloro(methoxycarbonyl)amino]butanoic acid
CID 177583688

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-methoxycarbonyl-methylideneazanium?
The IUPAC name of 3-carboxypropyl-methoxycarbonyl-methylideneazanium (CID 91422702) is 3-carboxypropyl-methoxycarbonyl-methylideneazanium.
What is the SMILES notation for 3-carboxypropyl-methoxycarbonyl-methylideneazanium?
The canonical SMILES for 3-carboxypropyl-methoxycarbonyl-methylideneazanium is C=[N+](CCCC(=O)O)C(=O)OC.
What is the InChIKey of 3-carboxypropyl-methoxycarbonyl-methylideneazanium?
The InChIKey is IKIPRPLWPZVLIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO4/c1-8(7(11)12-2)5-3-4-6(9)10/h1,3-5H2,2H3/p+1.
What are the key properties of 3-carboxypropyl-methoxycarbonyl-methylideneazanium?
3-carboxypropyl-methoxycarbonyl-methylideneazanium has a molecular weight of 174.18 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-methoxycarbonyl-methylideneazanium is sourced from PubChem (CID 91422702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).