tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate

C22H26N2O5 — CID 175198783

IUPACtert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)23-12-16(20(26)17(25)13-23)24-14-8-4-6-10-18(14)28-19-11-7-5-9-15(19)24/h4-11,16-17,20,25-26H,12-13H2,1-3H3/t16-,17-,20-/m1/s1
InChIKeyPGOVTERRHCGGRM-MBOZVWFJSA-N
MW398.46 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate

tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate (PubChem CID 175198783) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
PubChem CID175198783
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)23-12-16(20(26)17(25)13-23)24-14-8-4-6-10-18(14)28-19-11-7-5-9-15(19)24/h4-11,16-17,20,25-26H,12-13H2,1-3H3/t16-,17-,20-/m1/s1
InChIKeyPGOVTERRHCGGRM-MBOZVWFJSA-N
XLogP3.27
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126694122
tert-butyl 3-azido-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126673544
tert-butyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 169430287
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512
tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
CID 59809556
tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 126673511
tert-butyl (3S,4S,5S)-3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 135315584

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate (CID 175198783) is tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](O)[C@H](N2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
The InChIKey is PGOVTERRHCGGRM-MBOZVWFJSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)23-12-16(20(26)17(25)13-23)24-14-8-4-6-10-18(14)28-19-11-7-5-9-15(19)24/h4-11,16-17,20,25-26H,12-13H2,1-3H3/t16-,17-,20-/m1/s1.
What are the key properties of tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate is sourced from PubChem (CID 175198783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).