tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

C15H19FN2O3 — CID 172564330

IUPACtert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1[C@@H](O)c1c2ccnc1F
InChIInChI=1S/C15H19FN2O3/c1-15(2,3)21-14(20)18-9-4-5-10(18)12(19)11-8(9)6-7-17-13(11)16/h6-7,9-10,12,19H,4-5H2,1-3H3/t9?,10?,12-/m1/s1
InChIKeyPSLRLLYATMWFAP-RTYFJBAXSA-N
MW294.33 g/mol
LogP2.71
Rot. Bonds

About tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate (PubChem CID 172564330) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
PubChem CID172564330
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Nametert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1[C@@H](O)c1c2ccnc1F
InChIInChI=1S/C15H19FN2O3/c1-15(2,3)21-14(20)18-9-4-5-10(18)12(19)11-8(9)6-7-17-13(11)16/h6-7,9-10,12,19H,4-5H2,1-3H3/t9?,10?,12-/m1/s1
InChIKeyPSLRLLYATMWFAP-RTYFJBAXSA-N
XLogP2.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 138979841
(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 151260950
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11290241
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 10545155
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 126969683
tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315705
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate (CID 172564330) is tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate is CC(C)(C)OC(=O)N1C2CCC1[C@@H](O)c1c2ccnc1F.
What is the InChIKey of tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is PSLRLLYATMWFAP-RTYFJBAXSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-15(2,3)21-14(20)18-9-4-5-10(18)12(19)11-8(9)6-7-17-13(11)16/h6-7,9-10,12,19H,4-5H2,1-3H3/t9?,10?,12-/m1/s1.
What are the key properties of tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 172564330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).