ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

C18H31NO5 — CID 125180417

About ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 125180417) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 125180417
• Molecular Formula: C18H31NO5
• Molecular Weight: 341.45 g/mol
• Exact Mass: 341.22
• IUPAC Name: ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2CC[C@H](N(CCCOC)C(=O)OC(C)(C)C)[C@@H]21
• InChI: InChI=1S/C18H31NO5/c1-6-23-16(20)15-12-8-9-13(14(12)15)19(10-7-11-22-5)17(21)24-18(2,3)4/h12-15H,6-11H2,1-5H3/t12-,13+,14-,15+/m1/s1
• InChIKey: NFXYBUINQDFJTF-BARDWOONSA-N
• XLogP: 2.85
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (CID 125180417) is ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC[C@H](N(CCCOC)C(=O)OC(C)(C)C)[C@@H]21.

What is the InChIKey of ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is NFXYBUINQDFJTF-BARDWOONSA-N. The full InChI is InChI=1S/C18H31NO5/c1-6-23-16(20)15-12-8-9-13(14(12)15)19(10-7-11-22-5)17(21)24-18(2,3)4/h12-15H,6-11H2,1-5H3/t12-,13+,14-,15+/m1/s1.

What are the key properties of ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?

ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 125180417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).