acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid

C11H21N3O4 — CID 67156173

IUPACacetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CCC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.C2H4O2/c10-8(11)2-1-7-3-5-12(6-4-7)9(13)14;1-2(3)4/h7H,1-6H2,(H3,10,11)(H,13,14);1H3,(H,3,4)
InChIKeyKFXUTBJPRLFGNO-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.18
Rot. Bonds3

About acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid

acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid (PubChem CID 67156173) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid
PubChem CID67156173
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nameacetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CCC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17N3O2.C2H4O2/c10-8(11)2-1-7-3-5-12(6-4-7)9(13)14;1-2(3)4/h7H,1-6H2,(H3,10,11)(H,13,14);1H3,(H,3,4)
InChIKeyKFXUTBJPRLFGNO-UHFFFAOYSA-N
XLogP1.18
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.18
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-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid?
The IUPAC name of acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid (CID 67156173) is acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid is CC(=O)O.[H]/N=C(\N)CCC1CCN(C(=O)O)CC1.
What is the InChIKey of acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid?
The InChIKey is KFXUTBJPRLFGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2.C2H4O2/c10-8(11)2-1-7-3-5-12(6-4-7)9(13)14;1-2(3)4/h7H,1-6H2,(H3,10,11)(H,13,14);1H3,(H,3,4).
What are the key properties of acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid?
acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67156173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).