tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

C18H21NO4 — CID 11220777

IUPACtert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@@H]1OC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(20)19-12-9-10-13(19)15-14(12)21-16(22-15)11-7-5-4-6-8-11/h4-10,12-16H,1-3H3/t12-,13+,14-,15+,16?
InChIKeyTWFPMHRFBNZOMX-GJZITSJHSA-N
MW315.37 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (PubChem CID 11220777) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
PubChem CID11220777
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nametert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@@H]1OC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(20)19-12-9-10-13(19)15-14(12)21-16(22-15)11-7-5-4-6-8-11/h4-10,12-16H,1-3H3/t12-,13+,14-,15+,16?
InChIKeyTWFPMHRFBNZOMX-GJZITSJHSA-N
XLogP3.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
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CID 134834979
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 6712508
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
benzyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 58395724
Benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
benzyl (2S,3R,4R)-4-fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 140741827
benzyl (2S,3S,4S)-3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 140741837
tert-butyl (2S,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 162381878
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
Tert-butyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 175411047

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The IUPAC name of tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (CID 11220777) is tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@@H]1OC(c3ccccc3)O[C@@H]12.
What is the InChIKey of tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The InChIKey is TWFPMHRFBNZOMX-GJZITSJHSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(20)19-12-9-10-13(19)15-14(12)21-16(22-15)11-7-5-4-6-8-11/h4-10,12-16H,1-3H3/t12-,13+,14-,15+,16?.
What are the key properties of tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,6S,7S)-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is sourced from PubChem (CID 11220777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).