(1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C13H20N2O4 — CID 122556344

IUPAC(1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(CN1C[C@@H]2C(C(=O)O)[C@@H]2C1)NCC1CCCO1
InChIInChI=1S/C13H20N2O4/c16-11(14-4-8-2-1-3-19-8)7-15-5-9-10(6-15)12(9)13(17)18/h8-10,12H,1-7H2,(H,14,16)(H,17,18)/t8?,9-,10+,12?
InChIKeyXCZWYIYSBWGDAA-PYDJHFLYSA-N
MW268.31 g/mol
LogP-0.46
Rot. Bonds5

About (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 122556344) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID122556344
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(CN1C[C@@H]2C(C(=O)O)[C@@H]2C1)NCC1CCCO1
InChIInChI=1S/C13H20N2O4/c16-11(14-4-8-2-1-3-19-8)7-15-5-9-10(6-15)12(9)13(17)18/h8-10,12H,1-7H2,(H,14,16)(H,17,18)/t8?,9-,10+,12?
InChIKeyXCZWYIYSBWGDAA-PYDJHFLYSA-N
XLogP-0.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Related Compounds

2-(3-amino-4-methylpyrrolidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 103576526
2-(4-hydroxypiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 27070171
2-[(3R)-3-aminopyrrolidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 129381630
2-[(3S)-3-hydroxypiperidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 107225746
N-(oxolan-2-ylmethyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 60504183
2-(4-formylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 62655740
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 60500146
N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 163344737
2-[4-(difluoromethyl)piperidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 166601670
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
oxalic acid;N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 175652932

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 122556344) is (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(CN1C[C@@H]2C(C(=O)O)[C@@H]2C1)NCC1CCCO1.
What is the InChIKey of (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is XCZWYIYSBWGDAA-PYDJHFLYSA-N. The full InChI is InChI=1S/C13H20N2O4/c16-11(14-4-8-2-1-3-19-8)7-15-5-9-10(6-15)12(9)13(17)18/h8-10,12H,1-7H2,(H,14,16)(H,17,18)/t8?,9-,10+,12?.
What are the key properties of (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 122556344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).