2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C15H25N3O4 — CID 107141817

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

2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107141817) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• PubChem CID: 107141817
• Molecular Formula: C15H25N3O4
• Molecular Weight: 311.38 g/mol
• Exact Mass: 311.18
• IUPAC Name: 2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• SMILES: CC(CC#N)N(C)C1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C15H25N3O4/c1-11(6-7-16)17(5)15(8-12(19)20)9-18(10-15)13(21)22-14(2,3)4/h11H,6,8-10H2,1-5H3,(H,19,20)
• InChIKey: VZGNAOUYUBDPSK-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.38
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107141817) is 2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

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

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

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

The InChIKey is VZGNAOUYUBDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-11(6-7-16)17(5)15(8-12(19)20)9-18(10-15)13(21)22-14(2,3)4/h11H,6,8-10H2,1-5H3,(H,19,20).

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

2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).