methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate

C12H21N3O4 — CID 67827972

IUPACmethyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(N)CCC1(C(=O)C(C)N)C(=O)C(C)N
InChIInChI=1S/C12H21N3O4/c1-6(13)8(16)11(9(17)7(2)14)4-5-12(11,15)10(18)19-3/h6-7H,4-5,13-15H2,1-3H3
InChIKeyQZUAIHRVFNBPQH-UHFFFAOYSA-N
MW271.32 g/mol
LogP-1.53
Rot. Bonds5

About methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate

methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate (PubChem CID 67827972) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate
PubChem CID67827972
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Namemethyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(N)CCC1(C(=O)C(C)N)C(=O)C(C)N
InChIInChI=1S/C12H21N3O4/c1-6(13)8(16)11(9(17)7(2)14)4-5-12(11,15)10(18)19-3/h6-7H,4-5,13-15H2,1-3H3
InChIKeyQZUAIHRVFNBPQH-UHFFFAOYSA-N
XLogP-1.53
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate (CID 67827972) is methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate is COC(=O)C1(N)CCC1(C(=O)C(C)N)C(=O)C(C)N.
What is the InChIKey of methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate?
The InChIKey is QZUAIHRVFNBPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-6(13)8(16)11(9(17)7(2)14)4-5-12(11,15)10(18)19-3/h6-7H,4-5,13-15H2,1-3H3.
What are the key properties of methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate?
methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of -1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2,2-bis(2-aminopropanoyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 67827972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).