tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H35N3O4 — CID 59814688

IUPACtert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H35N3O4/c1-20(36)33-26-10-6-5-9-25(26)21-13-16-28-30(17-21)38-29-12-8-7-11-27(29)35(28)24-18-22-14-15-23(19-24)34(22)31(37)39-32(2,3)4/h5-13,16-17,22-24H,14-15,18-19H2,1-4H3,(H,33,36)/t22-,23+,24?
InChIKeyAKZZVZOVYXXGLV-VSGJHWFKSA-N
MW525.65 g/mol
LogP7.49
Rot. Bonds3

About tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59814688) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59814688
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Nametert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H35N3O4/c1-20(36)33-26-10-6-5-9-25(26)21-13-16-28-30(17-21)38-29-12-8-7-11-27(29)35(28)24-18-22-14-15-23(19-24)34(22)31(37)39-32(2,3)4/h5-13,16-17,22-24H,14-15,18-19H2,1-4H3,(H,33,36)/t22-,23+,24?
InChIKeyAKZZVZOVYXXGLV-VSGJHWFKSA-N
XLogP7.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 160878891
N-[2-(6-hydroxy-10-piperidin-4-ylphenoxazin-3-yl)phenyl]acetamide
CID 11524493
N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide
CID 11577252
N-[2-[9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthen-3-yl]phenyl]acetamide
CID 11582582
tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
CID 59809556
N-[2-[9-[1-(2-phenylethenyl)piperidin-4-yl]-9H-xanthen-3-yl]phenyl]acetamide
CID 174528204
N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide
CID 69348754
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59814688) is tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AKZZVZOVYXXGLV-VSGJHWFKSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-20(36)33-26-10-6-5-9-25(26)21-13-16-28-30(17-21)38-29-12-8-7-11-27(29)35(28)24-18-22-14-15-23(19-24)34(22)31(37)39-32(2,3)4/h5-13,16-17,22-24H,14-15,18-19H2,1-4H3,(H,33,36)/t22-,23+,24?.
What are the key properties of tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59814688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).