3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid

C12H20N2O6 — CID 141430823

IUPAC3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C1CN(C(=O)O)C1
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-10(16)13-8(9(15)19-4)7-5-14(6-7)11(17)18/h7-8H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyWYKYODVHAQQJHX-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.66
Rot. Bonds3

About 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid

3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid (PubChem CID 141430823) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid
PubChem CID141430823
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C1CN(C(=O)O)C1
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-10(16)13-8(9(15)19-4)7-5-14(6-7)11(17)18/h7-8H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyWYKYODVHAQQJHX-UHFFFAOYSA-N
XLogP0.66
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-acetylazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 169194354
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propan-2-yloxypyrrolidine-1-carboxylic acid
CID 175605638
dimethyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1,2-dicarboxylate
CID 70211092
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158473045
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 59575613
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 68804723
tert-butyl N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]carbamate
CID 67772156

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid (CID 141430823) is 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid is COC(=O)C(NC(=O)OC(C)(C)C)C1CN(C(=O)O)C1.
What is the InChIKey of 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid?
The InChIKey is WYKYODVHAQQJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-12(2,3)20-10(16)13-8(9(15)19-4)7-5-14(6-7)11(17)18/h7-8H,5-6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid?
3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 141430823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).