(3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine

C7H13FN4 — CID 129495684

IUPAC(3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine
SMILES[N-]=[N+]=NCCN1CC[C@H](CF)C1
InChIInChI=1S/C7H13FN4/c8-5-7-1-3-12(6-7)4-2-10-11-9/h7H,1-6H2/t7-/m1/s1
InChIKeyHQBPVCNAAMAPPN-SSDOTTSWSA-N
MW172.21 g/mol
LogP1.59
Rot. Bonds4

About (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine

(3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine (PubChem CID 129495684) has the molecular formula C7H13FN4 and a molecular weight of 172.21 g/mol. Its IUPAC name is (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine
PubChem CID129495684
Molecular FormulaC7H13FN4
Molecular Weight172.21 g/mol
Exact Mass172.11
IUPAC Name(3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine
SMILES[N-]=[N+]=NCCN1CC[C@H](CF)C1
InChIInChI=1S/C7H13FN4/c8-5-7-1-3-12(6-7)4-2-10-11-9/h7H,1-6H2/t7-/m1/s1
InChIKeyHQBPVCNAAMAPPN-SSDOTTSWSA-N
XLogP1.59
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine?
The IUPAC name of (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine (CID 129495684) is (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine.
What is the SMILES notation for (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine?
The canonical SMILES for (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine is [N-]=[N+]=NCCN1CC[C@H](CF)C1.
What is the InChIKey of (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine?
The InChIKey is HQBPVCNAAMAPPN-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H13FN4/c8-5-7-1-3-12(6-7)4-2-10-11-9/h7H,1-6H2/t7-/m1/s1.
What are the key properties of (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine?
(3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine has a molecular weight of 172.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-azidoethyl)-3-(fluoromethyl)pyrrolidine is sourced from PubChem (CID 129495684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).