methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

C12H13N5O3 — CID 139684114

IUPACmethyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)c1ccncc1
InChIInChI=1S/C12H13N5O3/c1-20-12(19)10-6-9(15-16-13)7-17(10)11(18)8-2-4-14-5-3-8/h2-5,9-10H,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyPQPVNKUUIXHMAU-UWVGGRQHSA-N
MW275.27 g/mol
LogP1.15
Rot. Bonds3

About methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 139684114) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID139684114
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Namemethyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)c1ccncc1
InChIInChI=1S/C12H13N5O3/c1-20-12(19)10-6-9(15-16-13)7-17(10)11(18)8-2-4-14-5-3-8/h2-5,9-10H,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyPQPVNKUUIXHMAU-UWVGGRQHSA-N
XLogP1.15
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.15
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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Related Compounds

1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
methyl 4-azido-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carboxylate
CID 21341750
methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate
CID 139683988
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate
CID 46241940
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
methyl 4-(4-fluorobenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783641

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (CID 139684114) is methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)c1ccncc1.
What is the InChIKey of methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PQPVNKUUIXHMAU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-20-12(19)10-6-9(15-16-13)7-17(10)11(18)8-2-4-14-5-3-8/h2-5,9-10H,6-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 1.15, 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-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139684114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).