N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate

C34H36N6O4 — CID 160723700

IUPACN-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate
SMILESC(=N/Cc1ccccc1)\c1ccccn1.CCOC(=O)C=[N+]=[N-].CCOC(=O)[C@H]1[C@@H](c2ccccn2)N1Cc1ccccc1
InChIInChI=1S/C17H18N2O2.C13H12N2.C4H6N2O2/c1-2-21-17(20)16-15(14-10-6-7-11-18-14)19(16)12-13-8-4-3-5-9-13;1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15-13;1-2-8-4(7)3-6-5/h3-11,15-16H,2,12H2,1H3;1-9,11H,10H2;3H,2H2,1H3/b;14-11+;/t15-,16-,19?;;/m1../s1
InChIKeyRTKUNTCHEQXXJA-RRQPKXLBSA-N
MW592.70 g/mol
LogP5.12
Rot. Bonds10

About N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate

N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate (PubChem CID 160723700) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate.

Molecular Properties

Compound NameN-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate
PubChem CID160723700
Molecular FormulaC34H36N6O4
Molecular Weight592.70 g/mol
Exact Mass592.28
IUPAC NameN-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate
SMILESC(=N/Cc1ccccc1)\c1ccccn1.CCOC(=O)C=[N+]=[N-].CCOC(=O)[C@H]1[C@@H](c2ccccn2)N1Cc1ccccc1
InChIInChI=1S/C17H18N2O2.C13H12N2.C4H6N2O2/c1-2-21-17(20)16-15(14-10-6-7-11-18-14)19(16)12-13-8-4-3-5-9-13;1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15-13;1-2-8-4(7)3-6-5/h3-11,15-16H,2,12H2,1H3;1-9,11H,10H2;3H,2H2,1H3/b;14-11+;/t15-,16-,19?;;/m1../s1
InChIKeyRTKUNTCHEQXXJA-RRQPKXLBSA-N
XLogP5.12
TPSA130.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate?
The IUPAC name of N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate (CID 160723700) is N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate.
What is the SMILES notation for N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate?
The canonical SMILES for N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate is C(=N/Cc1ccccc1)\c1ccccn1.CCOC(=O)C=[N+]=[N-].CCOC(=O)[C@H]1[C@@H](c2ccccn2)N1Cc1ccccc1.
What is the InChIKey of N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate?
The InChIKey is RTKUNTCHEQXXJA-RRQPKXLBSA-N. The full InChI is InChI=1S/C17H18N2O2.C13H12N2.C4H6N2O2/c1-2-21-17(20)16-15(14-10-6-7-11-18-14)19(16)12-13-8-4-3-5-9-13;1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15-13;1-2-8-4(7)3-6-5/h3-11,15-16H,2,12H2,1H3;1-9,11H,10H2;3H,2H2,1H3/b;14-11+;/t15-,16-,19?;;/m1../s1.
What are the key properties of N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate?
N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate has a molecular weight of 592.70 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-pyridin-2-ylmethanimine;ethyl (2R,3S)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate;ethyl 2-diazoacetate is sourced from PubChem (CID 160723700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).