methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate

C9H17N5O2 — CID 66189618

IUPACmethyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCN(C)C1
InChIInChI=1S/C9H17N5O2/c1-14-6-3-9(7-14,8(15)16-2)11-4-5-12-13-10/h11H,3-7H2,1-2H3
InChIKeyYNFSEPDPFJVPTG-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.13
Rot. Bonds5

About methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate

methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate (PubChem CID 66189618) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate
PubChem CID66189618
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Namemethyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCN(C)C1
InChIInChI=1S/C9H17N5O2/c1-14-6-3-9(7-14,8(15)16-2)11-4-5-12-13-10/h11H,3-7H2,1-2H3
InChIKeyYNFSEPDPFJVPTG-UHFFFAOYSA-N
XLogP0.13
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.13
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 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate (CID 66189618) is methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate is COC(=O)C1(NCCN=[N+]=[N-])CCN(C)C1.
What is the InChIKey of methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is YNFSEPDPFJVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-14-6-3-9(7-14,8(15)16-2)11-4-5-12-13-10/h11H,3-7H2,1-2H3.
What are the key properties of methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate?
methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 227.27 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 66189618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).