methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate

C15H15N5O2 — CID 139683988

IUPACmethyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1c1ccnc2ccccc12
InChIInChI=1S/C15H15N5O2/c1-22-15(21)14-8-10(18-19-16)9-20(14)13-6-7-17-12-5-3-2-4-11(12)13/h2-7,10,14H,8-9H2,1H3/t10-,14-/m0/s1
InChIKeyXAXGNPJCIPDCLH-HZMBPMFUSA-N
MW297.32 g/mol
LogP2.67
Rot. Bonds3

About methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate (PubChem CID 139683988) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate
PubChem CID139683988
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Namemethyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1c1ccnc2ccccc12
InChIInChI=1S/C15H15N5O2/c1-22-15(21)14-8-10(18-19-16)9-20(14)13-6-7-17-12-5-3-2-4-11(12)13/h2-7,10,14H,8-9H2,1H3/t10-,14-/m0/s1
InChIKeyXAXGNPJCIPDCLH-HZMBPMFUSA-N
XLogP2.67
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate (CID 139683988) is methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1c1ccnc2ccccc12.
What is the InChIKey of methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate?
The InChIKey is XAXGNPJCIPDCLH-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-22-15(21)14-8-10(18-19-16)9-20(14)13-6-7-17-12-5-3-2-4-11(12)13/h2-7,10,14H,8-9H2,1H3/t10-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139683988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).