(3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine

C8H16N4 — CID 58029797

IUPAC(3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C[C@H](C)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C8H16N4/c1-6(2)12-4-7(3)8(5-12)10-11-9/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeySLBHRKVEGPBQDB-JGVFFNPUSA-N
MW168.24 g/mol
LogP2.03
Rot. Bonds2

About (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine

(3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine (PubChem CID 58029797) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine
PubChem CID58029797
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name(3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C[C@H](C)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C8H16N4/c1-6(2)12-4-7(3)8(5-12)10-11-9/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeySLBHRKVEGPBQDB-JGVFFNPUSA-N
XLogP2.03
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.03
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,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine?
The IUPAC name of (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine (CID 58029797) is (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine?
The canonical SMILES for (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine is CC(C)N1C[C@H](C)[C@H](N=[N+]=[N-])C1.
What is the InChIKey of (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine?
The InChIKey is SLBHRKVEGPBQDB-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16N4/c1-6(2)12-4-7(3)8(5-12)10-11-9/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine?
(3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine has a molecular weight of 168.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-azido-4-methyl-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 58029797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).