acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate

C13H25N3O4 — CID 66650050

IUPACacetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate
SMILESCC(=O)O.[H]/N=C(\N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21N3O2.C2H4O2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13;1-2(3)4/h8H,4-7H2,1-3H3,(H3,12,13);1H3,(H,3,4)
InChIKeyBXAWPZRUJPOEJT-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.66
Rot. Bonds1

About acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate

acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate (PubChem CID 66650050) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate
PubChem CID66650050
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nameacetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate
SMILESCC(=O)O.[H]/N=C(\N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21N3O2.C2H4O2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13;1-2(3)4/h8H,4-7H2,1-3H3,(H3,12,13);1H3,(H,3,4)
InChIKeyBXAWPZRUJPOEJT-UHFFFAOYSA-N
XLogP1.66
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate?
The IUPAC name of acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate (CID 66650050) is acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate?
The canonical SMILES for acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate is CC(=O)O.[H]/N=C(\N)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate?
The InChIKey is BXAWPZRUJPOEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2.C2H4O2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13;1-2(3)4/h8H,4-7H2,1-3H3,(H3,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate?
acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 4-carbamimidoylpiperidine-1-carboxylate is sourced from PubChem (CID 66650050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).