(1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

C19H25N2O5- — CID 163132044

IUPAC(1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(N[C@H](CO)[C@H](O)c1ccc(N([O-])O)cc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C
InChIInChI=1S/C19H25N2O5/c1-10(16-15(23)8-13-17(16)19(13,2)3)20-14(9-22)18(24)11-4-6-12(7-5-11)21(25)26/h4-7,13-14,17-18,20,22,24-25H,8-9H2,1-3H3/q-1/t13-,14-,17+,18-/m1/s1
InChIKeyWSEAGKGYLGBJFS-KJWYOANISA-N
MW361.42 g/mol
LogP1.88
Rot. Bonds6

About (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

(1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (PubChem CID 163132044) has the molecular formula C19H25N2O5- and a molecular weight of 361.42 g/mol. Its IUPAC name is (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
PubChem CID163132044
Molecular FormulaC19H25N2O5-
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name(1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(N[C@H](CO)[C@H](O)c1ccc(N([O-])O)cc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C
InChIInChI=1S/C19H25N2O5/c1-10(16-15(23)8-13-17(16)19(13,2)3)20-14(9-22)18(24)11-4-6-12(7-5-11)21(25)26/h4-7,13-14,17-18,20,22,24-25H,8-9H2,1-3H3/q-1/t13-,14-,17+,18-/m1/s1
InChIKeyWSEAGKGYLGBJFS-KJWYOANISA-N
XLogP1.88
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (CID 163132044) is (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is CC(N[C@H](CO)[C@H](O)c1ccc(N([O-])O)cc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C.
What is the InChIKey of (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The InChIKey is WSEAGKGYLGBJFS-KJWYOANISA-N. The full InChI is InChI=1S/C19H25N2O5/c1-10(16-15(23)8-13-17(16)19(13,2)3)20-14(9-22)18(24)11-4-6-12(7-5-11)21(25)26/h4-7,13-14,17-18,20,22,24-25H,8-9H2,1-3H3/q-1/t13-,14-,17+,18-/m1/s1.
What are the key properties of (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
(1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one has a molecular weight of 361.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2-[1-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 163132044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).