(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one

C15H25NO2 — CID 58799757

IUPAC(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one
SMILESC[C@H](C(=O)N1CC2[C@@H]([C@H]1CO)C21CC1)C(C)(C)C
InChIInChI=1S/C15H25NO2/c1-9(14(2,3)4)13(18)16-7-10-12(11(16)8-17)15(10)5-6-15/h9-12,17H,5-8H2,1-4H3/t9-,10?,11-,12+/m1/s1
InChIKeyZQKXMXHUUWIBJH-WAAKLRNESA-N
MW251.37 g/mol
LogP1.90
Rot. Bonds2

About (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one

(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 58799757) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one
PubChem CID58799757
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one
SMILESC[C@H](C(=O)N1CC2[C@@H]([C@H]1CO)C21CC1)C(C)(C)C
InChIInChI=1S/C15H25NO2/c1-9(14(2,3)4)13(18)16-7-10-12(11(16)8-17)15(10)5-6-15/h9-12,17H,5-8H2,1-4H3/t9-,10?,11-,12+/m1/s1
InChIKeyZQKXMXHUUWIBJH-WAAKLRNESA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one (CID 58799757) is (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one is C[C@H](C(=O)N1CC2[C@@H]([C@H]1CO)C21CC1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is ZQKXMXHUUWIBJH-WAAKLRNESA-N. The full InChI is InChI=1S/C15H25NO2/c1-9(14(2,3)4)13(18)16-7-10-12(11(16)8-17)15(10)5-6-15/h9-12,17H,5-8H2,1-4H3/t9-,10?,11-,12+/m1/s1.
What are the key properties of (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one?
(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 251.37 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 58799757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).