1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid

C11H24NO7P — CID 12635018

IUPAC1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
SMILESCCOP(=O)(OCC)C(N)CC(C)C.O=C(O)C(=O)O
InChIInChI=1S/C9H22NO3P.C2H2O4/c1-5-12-14(11,13-6-2)9(10)7-8(3)4;3-1(4)2(5)6/h8-9H,5-7,10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyANZYRMOSQXYPLA-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.74
Rot. Bonds7

About 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid

1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid (PubChem CID 12635018) has the molecular formula C11H24NO7P and a molecular weight of 313.29 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
PubChem CID12635018
Molecular FormulaC11H24NO7P
Molecular Weight313.29 g/mol
Exact Mass313.13
IUPAC Name1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
SMILESCCOP(=O)(OCC)C(N)CC(C)C.O=C(O)C(=O)O
InChIInChI=1S/C9H22NO3P.C2H2O4/c1-5-12-14(11,13-6-2)9(10)7-8(3)4;3-1(4)2(5)6/h8-9H,5-7,10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyANZYRMOSQXYPLA-UHFFFAOYSA-N
XLogP1.74
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
CID 10944092
1-diethoxyphosphorylethanamine
CID 5149858
1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
CID 102433122
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
2-amino-4,4-bis(diethoxyphosphoryl)butanamide
CID 134929357
2-diethoxyphosphorylbutane
CID 2733649
2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid
CID 3325223
3-diethoxyphosphoryl-2,2,5-trimethylhexane
CID 87328302
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid?
The IUPAC name of 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid (CID 12635018) is 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid.
What is the SMILES notation for 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid?
The canonical SMILES for 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid is CCOP(=O)(OCC)C(N)CC(C)C.O=C(O)C(=O)O.
What is the InChIKey of 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid?
The InChIKey is ANZYRMOSQXYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO3P.C2H2O4/c1-5-12-14(11,13-6-2)9(10)7-8(3)4;3-1(4)2(5)6/h8-9H,5-7,10H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid?
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid has a molecular weight of 313.29 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid is sourced from PubChem (CID 12635018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).