tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate

C21H23NO4 — CID 11187318

IUPACtert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)N1Cc1ccccc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(23)19-18(22(19)12-14-7-5-4-6-8-14)15-9-10-16-17(11-15)25-13-24-16/h4-11,18-19H,12-13H2,1-3H3/t18-,19+,22?/m0/s1
InChIKeyMWQRAAXNFBFYGT-ZKTCVHQMSA-N
MW353.42 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate

tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate (PubChem CID 11187318) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
PubChem CID11187318
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)N1Cc1ccccc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(23)19-18(22(19)12-14-7-5-4-6-8-14)15-9-10-16-17(11-15)25-13-24-16/h4-11,18-19H,12-13H2,1-3H3/t18-,19+,22?/m0/s1
InChIKeyMWQRAAXNFBFYGT-ZKTCVHQMSA-N
XLogP3.68
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
CID 10804908
methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 138725405
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 54564061
tert-butyl (2R)-2-(1,3-benzodioxol-5-yl)-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 166448088
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate (CID 11187318) is tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate?
The InChIKey is MWQRAAXNFBFYGT-ZKTCVHQMSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)26-20(23)19-18(22(19)12-14-7-5-4-6-8-14)15-9-10-16-17(11-15)25-13-24-16/h4-11,18-19H,12-13H2,1-3H3/t18-,19+,22?/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate?
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate is sourced from PubChem (CID 11187318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).