2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C14H25N3O5 — CID 107142308

About 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107142308) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• PubChem CID: 107142308
• Molecular Formula: C14H25N3O5
• Molecular Weight: 315.37 g/mol
• Exact Mass: 315.18
• IUPAC Name: 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• SMILES: CN(C)C(=O)CNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C14H25N3O5/c1-13(2,3)22-12(21)17-8-14(9-17,6-11(19)20)15-7-10(18)16(4)5/h15H,6-9H2,1-5H3,(H,19,20)
• InChIKey: SHQHKVKXWBMZCB-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.37
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107142308) is 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CN(C)C(=O)CNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The InChIKey is SHQHKVKXWBMZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-13(2,3)22-12(21)17-8-14(9-17,6-11(19)20)15-7-10(18)16(4)5/h15H,6-9H2,1-5H3,(H,19,20).

What are the key properties of 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).