tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate

C19H22N2O2 — CID 10804908

IUPACtert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](c2ccccn2)N1Cc1ccccc1
InChIInChI=1S/C19H22N2O2/c1-19(2,3)23-18(22)17-16(15-11-7-8-12-20-15)21(17)13-14-9-5-4-6-10-14/h4-12,16-17H,13H2,1-3H3/t16-,17-,21?/m0/s1
InChIKeyUUPXZOWPWAAWQD-MVWJYJSVSA-N
MW310.40 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate

tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate (PubChem CID 10804908) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
PubChem CID10804908
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nametert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](c2ccccn2)N1Cc1ccccc1
InChIInChI=1S/C19H22N2O2/c1-19(2,3)23-18(22)17-16(15-11-7-8-12-20-15)21(17)13-14-9-5-4-6-10-14/h4-12,16-17H,13H2,1-3H3/t16-,17-,21?/m0/s1
InChIKeyUUPXZOWPWAAWQD-MVWJYJSVSA-N
XLogP3.35
TPSA42.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate (CID 10804908) is tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccccn2)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate?
The InChIKey is UUPXZOWPWAAWQD-MVWJYJSVSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-19(2,3)23-18(22)17-16(15-11-7-8-12-20-15)21(17)13-14-9-5-4-6-10-14/h4-12,16-17H,13H2,1-3H3/t16-,17-,21?/m0/s1.
What are the key properties of tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate?
tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate is sourced from PubChem (CID 10804908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).