acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid

C12H23N3O4 — CID 67155908

IUPACacetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C10H19N3O2.C2H4O2/c11-9(12)3-1-2-8-4-6-13(7-5-8)10(14)15;1-2(3)4/h8H,1-7H2,(H3,11,12)(H,14,15);1H3,(H,3,4)
InChIKeyHSQIRMSSVYTHAX-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.57
Rot. Bonds4

About acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid

acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid (PubChem CID 67155908) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid
PubChem CID67155908
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Nameacetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C10H19N3O2.C2H4O2/c11-9(12)3-1-2-8-4-6-13(7-5-8)10(14)15;1-2(3)4/h8H,1-7H2,(H3,11,12)(H,14,15);1H3,(H,3,4)
InChIKeyHSQIRMSSVYTHAX-UHFFFAOYSA-N
XLogP1.57
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid?
The IUPAC name of acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid (CID 67155908) is acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid.
What is the SMILES notation for acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid?
The canonical SMILES for acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid is CC(=O)O.[H]/N=C(\N)CCCC1CCN(C(=O)O)CC1.
What is the InChIKey of acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid?
The InChIKey is HSQIRMSSVYTHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2.C2H4O2/c11-9(12)3-1-2-8-4-6-13(7-5-8)10(14)15;1-2(3)4/h8H,1-7H2,(H3,11,12)(H,14,15);1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid?
acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67155908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).