2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H19NO4 — CID 102657150

IUPAC2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CC3CC3C2)C1
InChIInChI=1S/C13H19NO4/c1-13(18-5-11(15)16)6-14(7-13)12(17)10-3-8-2-9(8)4-10/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyTWUOQAQWUKGOHU-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.73
Rot. Bonds4

About 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657150) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657150
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CC3CC3C2)C1
InChIInChI=1S/C13H19NO4/c1-13(18-5-11(15)16)6-14(7-13)12(17)10-3-8-2-9(8)4-10/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyTWUOQAQWUKGOHU-UHFFFAOYSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4,4-Difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657372
4-(Bicyclo[3.1.0]hexane-3-carbonyl)morpholine-2-carboxylic acid
CID 80466381
2-[2-(Bicyclo[3.1.0]hexane-3-carbonylamino)ethoxy]acetic acid
CID 80467112
2-[3-Methyl-1-(2-methylcyclopropanecarbonyl)azetidin-3-yl]oxyacetic acid
CID 102657087
2-[1-(3-Cyclohexylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657091
2-[1-(2-Cyclopropylacetyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657119
2-[1-(4-Cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657121
2-[1-(Cycloheptanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657218
2-[3-Methyl-1-[1-(2-methylpropyl)cyclopentanecarbonyl]azetidin-3-yl]oxyacetic acid
CID 102657227
2-[1-(2-Cyclopentylacetyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657235
2-[3-Methyl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)azetidin-3-yl]oxyacetic acid
CID 102657291
2-[1-(2-Cyclohexylacetyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657321

Frequently Asked Questions

What is the IUPAC name of 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657150) is 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C2CC3CC3C2)C1.
What is the InChIKey of 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is TWUOQAQWUKGOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(18-5-11(15)16)6-14(7-13)12(17)10-3-8-2-9(8)4-10/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 253.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).