[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate

C27H25NO4 — CID 69147680

IUPAC[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate
SMILESO=C(OCC1C2CN(Cc3ccccc3)C[C@@H]12)OC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H25NO4/c29-27(30-17-23-21-15-28(16-22(21)23)14-18-8-2-1-3-9-18)32-26-19-10-4-6-12-24(19)31-25-13-7-5-11-20(25)26/h1-13,21-23,26H,14-17H2/t21-,22?,23?/m1/s1
InChIKeyZZRZAKHISWLJMS-DDRJZQQSSA-N
MW427.50 g/mol
LogP5.41
Rot. Bonds5

About [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate

[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate (PubChem CID 69147680) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate.

Molecular Properties

Compound Name[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate
PubChem CID69147680
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate
SMILESO=C(OCC1C2CN(Cc3ccccc3)C[C@@H]12)OC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H25NO4/c29-27(30-17-23-21-15-28(16-22(21)23)14-18-8-2-1-3-9-18)32-26-19-10-4-6-12-24(19)31-25-13-7-5-11-20(25)26/h1-13,21-23,26H,14-17H2/t21-,22?,23?/m1/s1
InChIKeyZZRZAKHISWLJMS-DDRJZQQSSA-N
XLogP5.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate with MolForge

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Related Compounds

[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
CID 140794849
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl 2-hydroxy-2-phenyl-2-pyridin-2-ylacetate
CID 69116729
3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
CID 25120361
4-[(4-methoxyphenyl)methyl]-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
CID 68764179
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde
CID 140634241
(6S)-3-benzyl-7-ethyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 174034273
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate?
The IUPAC name of [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate (CID 69147680) is [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate.
What is the SMILES notation for [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate?
The canonical SMILES for [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate is O=C(OCC1C2CN(Cc3ccccc3)C[C@@H]12)OC1c2ccccc2Oc2ccccc21.
What is the InChIKey of [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate?
The InChIKey is ZZRZAKHISWLJMS-DDRJZQQSSA-N. The full InChI is InChI=1S/C27H25NO4/c29-27(30-17-23-21-15-28(16-22(21)23)14-18-8-2-1-3-9-18)32-26-19-10-4-6-12-24(19)31-25-13-7-5-11-20(25)26/h1-13,21-23,26H,14-17H2/t21-,22?,23?/m1/s1.
What are the key properties of [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate?
[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate has a molecular weight of 427.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate is sourced from PubChem (CID 69147680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).