bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C18H27NO5 — CID 160675288

About bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 160675288) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• PubChem CID: 160675288
• Molecular Formula: C18H27NO5
• Molecular Weight: 337.42 g/mol
• Exact Mass: 337.19
• IUPAC Name: bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O)C12CC(C1)C2.O=CC12CC(C1)C2
• InChI: InChI=1S/C12H19NO4.C6H8O/c1-11(2,3)17-10(16)13-8(9(14)15)12-4-7(5-12)6-12;7-4-6-1-5(2-6)3-6/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15);4-5H,1-3H2
• InChIKey: RNLILXSQXZFOKF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.42
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The IUPAC name of bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 160675288) is bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

What is the SMILES notation for bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The canonical SMILES for bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)C12CC(C1)C2.O=CC12CC(C1)C2.

What is the InChIKey of bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The InChIKey is RNLILXSQXZFOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4.C6H8O/c1-11(2,3)17-10(16)13-8(9(14)15)12-4-7(5-12)6-12;7-4-6-1-5(2-6)3-6/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15);4-5H,1-3H2.

What are the key properties of bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 160675288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).