methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate

C11H19N5O2 — CID 82856860

IUPACmethyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCN2CCCC21
InChIInChI=1S/C11H19N5O2/c1-18-10(17)11(13-5-6-14-15-12)4-8-16-7-2-3-9(11)16/h9,13H,2-8H2,1H3
InChIKeyPYCAGQAPBYVQTJ-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.67
Rot. Bonds5

About methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate

methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 82856860) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID82856860
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Namemethyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCN2CCCC21
InChIInChI=1S/C11H19N5O2/c1-18-10(17)11(13-5-6-14-15-12)4-8-16-7-2-3-9(11)16/h9,13H,2-8H2,1H3
InChIKeyPYCAGQAPBYVQTJ-UHFFFAOYSA-N
XLogP0.67
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 82856860) is methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is COC(=O)C1(NCCN=[N+]=[N-])CCN2CCCC21.
What is the InChIKey of methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is PYCAGQAPBYVQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-18-10(17)11(13-5-6-14-15-12)4-8-16-7-2-3-9(11)16/h9,13H,2-8H2,1H3.
What are the key properties of methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 253.31 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-azidoethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 82856860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).