acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid

C10H19N3O4 — CID 67156084

IUPACacetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CC1CCN(C(=O)O)CC1
InChIInChI=1S/C8H15N3O2.C2H4O2/c9-7(10)5-6-1-3-11(4-2-6)8(12)13;1-2(3)4/h6H,1-5H2,(H3,9,10)(H,12,13);1H3,(H,3,4)
InChIKeyIBIWUHRBQZGUBZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.79
Rot. Bonds2

About acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid

acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid (PubChem CID 67156084) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid
PubChem CID67156084
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Nameacetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CC1CCN(C(=O)O)CC1
InChIInChI=1S/C8H15N3O2.C2H4O2/c9-7(10)5-6-1-3-11(4-2-6)8(12)13;1-2(3)4/h6H,1-5H2,(H3,9,10)(H,12,13);1H3,(H,3,4)
InChIKeyIBIWUHRBQZGUBZ-UHFFFAOYSA-N
XLogP0.79
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.79
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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Related Compounds

Acetic acid; tert-butyl 3-carbamimidoylpiperidine-1-carboxylate
CID 137838635
Tert-butyl 4-carbamimidoylpiperidine-1-carboxylate
CID 44828660
Tert-butyl 4-carbamimidoylpiperidine-1-carboxylate acetate
CID 66650050
[Amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylidene]azanium
CID 51387273
2-Methylpropyl 4-carbamimidoylpiperidine-1-carboxylate
CID 56988818
Propyl 4-carbamimidoylpiperidine-1-carboxylate
CID 57262152
Tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
Acetic acid;tert-butyl 4-(3-amino-3-iminopropyl)piperidine-1-carboxylate
CID 67155667
Acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
CID 67155673
Acetic acid;tert-butyl 4-(2-amino-2-iminoethyl)-2-methylpiperidine-1-carboxylate
CID 67155848
Acetic acid;4-(4-amino-4-iminobutyl)piperidine-1-carboxylic acid
CID 67155908
4-(2-Amino-2-iminoethyl)piperidine-1-carboxylic acid
CID 67156085

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid?
The IUPAC name of acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid (CID 67156084) is acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid is CC(=O)O.[H]/N=C(\N)CC1CCN(C(=O)O)CC1.
What is the InChIKey of acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid?
The InChIKey is IBIWUHRBQZGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2.C2H4O2/c9-7(10)5-6-1-3-11(4-2-6)8(12)13;1-2(3)4/h6H,1-5H2,(H3,9,10)(H,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid?
acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(2-amino-2-iminoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67156084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).