tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate

C22H27N3O4 — CID 126694122

IUPACtert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](N2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(27)24-12-14(23)20(26)17(13-24)25-15-8-4-6-10-18(15)28-19-11-7-5-9-16(19)25/h4-11,14,17,20,26H,12-13,23H2,1-3H3/t14-,17+,20+/m1/s1
InChIKeyPWAUUPPJDDKTDH-LIVBEALHSA-N
MW397.48 g/mol
LogP3.24
Rot. Bonds1

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

tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate (PubChem CID 126694122) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
PubChem CID126694122
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](N2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(27)24-12-14(23)20(26)17(13-24)25-15-8-4-6-10-18(15)28-19-11-7-5-9-16(19)25/h4-11,14,17,20,26H,12-13,23H2,1-3H3/t14-,17+,20+/m1/s1
InChIKeyPWAUUPPJDDKTDH-LIVBEALHSA-N
XLogP3.24
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783
tert-butyl 3-azido-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126673544
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
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 (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
CID 59809556
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate (CID 126694122) is tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](N2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
The InChIKey is PWAUUPPJDDKTDH-LIVBEALHSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)29-21(27)24-12-14(23)20(26)17(13-24)25-15-8-4-6-10-18(15)28-19-11-7-5-9-16(19)25/h4-11,14,17,20,26H,12-13,23H2,1-3H3/t14-,17+,20+/m1/s1.
What are the key properties of tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate?
tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate is sourced from PubChem (CID 126694122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).