methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate

C13H16N4O2 — CID 57385993

IUPACmethyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1Cc1ccccc1
InChIInChI=1S/C13H16N4O2/c1-19-13(18)12-11(15-16-14)7-8-17(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyGYYMXJOBYDRDLD-NEPJUHHUSA-N
MW260.30 g/mol
LogP2.11
Rot. Bonds4

About methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate

methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate (PubChem CID 57385993) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
PubChem CID57385993
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1Cc1ccccc1
InChIInChI=1S/C13H16N4O2/c1-19-13(18)12-11(15-16-14)7-8-17(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyGYYMXJOBYDRDLD-NEPJUHHUSA-N
XLogP2.11
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate
CID 122535010
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
4-azido-1-benzylpiperidin-3-ol
CID 76766265
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate (CID 57385993) is methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1Cc1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is GYYMXJOBYDRDLD-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-19-13(18)12-11(15-16-14)7-8-17(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate?
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57385993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).