methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate

C14H18N4O2 — CID 122535010

IUPACmethyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CN=[N+]=[N-])CCN1Cc1ccccc1
InChIInChI=1S/C14H18N4O2/c1-20-14(19)13-12(9-16-17-15)7-8-18(13)10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyKASLVKGMDOFSEL-STQMWFEESA-N
MW274.32 g/mol
LogP2.36
Rot. Bonds5

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

methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate (PubChem CID 122535010) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate
PubChem CID122535010
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CN=[N+]=[N-])CCN1Cc1ccccc1
InChIInChI=1S/C14H18N4O2/c1-20-14(19)13-12(9-16-17-15)7-8-18(13)10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyKASLVKGMDOFSEL-STQMWFEESA-N
XLogP2.36
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.36
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,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
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
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
CID 132570943
methyl (2S,4R)-1-benzyl-2-cyclopropylpiperidine-4-carboxylate
CID 176650201
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate (CID 122535010) is methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](CN=[N+]=[N-])CCN1Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is KASLVKGMDOFSEL-STQMWFEESA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-14(19)13-12(9-16-17-15)7-8-18(13)10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate?
methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 122535010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).