tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate

C18H21NO4 — CID 10519409

IUPACtert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]1[C@H]1OC(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(21)19-9-11(19)15-13-12(14(13)16(20)22-15)10-7-5-4-6-8-10/h4-8,11-15H,9H2,1-3H3/t11-,12-,13-,14+,15+,19?/m0/s1
InChIKeyBGZWRMKPSKQEHG-QLCYVVNQSA-N
MW315.37 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate

tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate (PubChem CID 10519409) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate
PubChem CID10519409
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nametert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]1[C@H]1OC(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(21)19-9-11(19)15-13-12(14(13)16(20)22-15)10-7-5-4-6-8-10/h4-8,11-15H,9H2,1-3H3/t11-,12-,13-,14+,15+,19?/m0/s1
InChIKeyBGZWRMKPSKQEHG-QLCYVVNQSA-N
XLogP2.56
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 46783429
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
tert-butyl 3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 23121838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate (CID 10519409) is tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H]1[C@H]1OC(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]12.
What is the InChIKey of tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate?
The InChIKey is BGZWRMKPSKQEHG-QLCYVVNQSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(21)19-9-11(19)15-13-12(14(13)16(20)22-15)10-7-5-4-6-8-10/h4-8,11-15H,9H2,1-3H3/t11-,12-,13-,14+,15+,19?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate?
tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate is sourced from PubChem (CID 10519409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).