[(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C23H29NO5 — CID 98622327

About [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 98622327) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 98622327
• Molecular Formula: C23H29NO5
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.20
• IUPAC Name: [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: COCc1c(C(=O)O[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc2ccccc12
• InChI: InChI=1S/C23H29NO5/c1-13(18-11-15-8-9-16(18)10-15)24-22(25)14(2)28-23(26)21-19(12-27-3)17-6-4-5-7-20(17)29-21/h4-7,13-16,18H,8-12H2,1-3H3,(H,24,25)/t13-,14+,15-,16-,18-/m0/s1
• InChIKey: FOTDWGDKOROBFO-IWSXDTNSSA-N
• XLogP: 4.07
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 98622327) is [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc2ccccc12.

What is the InChIKey of [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is FOTDWGDKOROBFO-IWSXDTNSSA-N. The full InChI is InChI=1S/C23H29NO5/c1-13(18-11-15-8-9-16(18)10-15)24-22(25)14(2)28-23(26)21-19(12-27-3)17-6-4-5-7-20(17)29-21/h4-7,13-16,18H,8-12H2,1-3H3,(H,24,25)/t13-,14+,15-,16-,18-/m0/s1.

What are the key properties of [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

[(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 98622327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).