cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid

C17H27NO7 — CID 89497327

About cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid

cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid (PubChem CID 89497327) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid
• PubChem CID: 89497327
• Molecular Formula: C17H27NO7
• Molecular Weight: 357.40 g/mol
• Exact Mass: 357.18
• IUPAC Name: cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@]1(C=O)C[C@@]1(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27NO7/c1-8-16(10-19)9-17(16,11(20)21)18(12(22)24-14(2,3)4)13(23)25-15(5,6)7/h10H,8-9H2,1-7H3,(H,20,21)/t16-,17-/m0/s1
• InChIKey: JQURELHIUQKDBZ-IRXDYDNUSA-N
• XLogP: 2.98
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.40
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid (CID 89497327) is cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid is CC[C@@]1(C=O)C[C@@]1(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid?

The InChIKey is JQURELHIUQKDBZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H27NO7/c1-8-16(10-19)9-17(16,11(20)21)18(12(22)24-14(2,3)4)13(23)25-15(5,6)7/h10H,8-9H2,1-7H3,(H,20,21)/t16-,17-/m0/s1.

What are the key properties of cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid?

cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid has a molecular weight of 357.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-2-formylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89497327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).