acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate

C10H17N3O3 — CID 87290077

IUPACacetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
SMILES[H]/N=C(\N)CC1CCN(C(=O)OC(C)=O)CC1
InChIInChI=1S/C10H17N3O3/c1-7(14)16-10(15)13-4-2-8(3-5-13)6-9(11)12/h8H,2-6H2,1H3,(H3,11,12)
InChIKeyAPFLLJRYFSWTEE-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.71
Rot. Bonds2

About acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate

acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate (PubChem CID 87290077) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameacetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
PubChem CID87290077
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameacetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
SMILES[H]/N=C(\N)CC1CCN(C(=O)OC(C)=O)CC1
InChIInChI=1S/C10H17N3O3/c1-7(14)16-10(15)13-4-2-8(3-5-13)6-9(11)12/h8H,2-6H2,1H3,(H3,11,12)
InChIKeyAPFLLJRYFSWTEE-UHFFFAOYSA-N
XLogP0.71
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate?
The IUPAC name of acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate (CID 87290077) is acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate.
What is the SMILES notation for acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate?
The canonical SMILES for acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate is [H]/N=C(\N)CC1CCN(C(=O)OC(C)=O)CC1.
What is the InChIKey of acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate?
The InChIKey is APFLLJRYFSWTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(14)16-10(15)13-4-2-8(3-5-13)6-9(11)12/h8H,2-6H2,1H3,(H3,11,12).
What are the key properties of acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate?
acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 87290077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).