(2-amino-3-butoxypropanoyl) piperazine-1-carboxylate

C12H23N3O4 — CID 91221571

IUPAC(2-amino-3-butoxypropanoyl) piperazine-1-carboxylate
SMILESCCCCOCC(N)C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C12H23N3O4/c1-2-3-8-18-9-10(13)11(16)19-12(17)15-6-4-14-5-7-15/h10,14H,2-9,13H2,1H3
InChIKeyRTBUUSKQQBVZHV-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.30
Rot. Bonds6

About (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate

(2-amino-3-butoxypropanoyl) piperazine-1-carboxylate (PubChem CID 91221571) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-amino-3-butoxypropanoyl) piperazine-1-carboxylate
PubChem CID91221571
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2-amino-3-butoxypropanoyl) piperazine-1-carboxylate
SMILESCCCCOCC(N)C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C12H23N3O4/c1-2-3-8-18-9-10(13)11(16)19-12(17)15-6-4-14-5-7-15/h10,14H,2-9,13H2,1H3
InChIKeyRTBUUSKQQBVZHV-UHFFFAOYSA-N
XLogP-0.30
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate?
The IUPAC name of (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate (CID 91221571) is (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate.
What is the SMILES notation for (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate?
The canonical SMILES for (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate is CCCCOCC(N)C(=O)OC(=O)N1CCNCC1.
What is the InChIKey of (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate?
The InChIKey is RTBUUSKQQBVZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-3-8-18-9-10(13)11(16)19-12(17)15-6-4-14-5-7-15/h10,14H,2-9,13H2,1H3.
What are the key properties of (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate?
(2-amino-3-butoxypropanoyl) piperazine-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-butoxypropanoyl) piperazine-1-carboxylate is sourced from PubChem (CID 91221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).