acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

C23H39N3O5 — CID 171321770

About acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (PubChem CID 171321770) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

Molecular Properties

• Compound Name: acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
• PubChem CID: 171321770
• Molecular Formula: C23H39N3O5
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.29
• IUPAC Name: acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
• SMILES: CC(=O)O.CCNC(=O)CN1C[C@@H]2[C@H](CNC(=O)CCC3CCCC3)[C@H]3CC[C@]2(C1)O3
• InChI: InChI=1S/C21H35N3O3.C2H4O2/c1-2-22-20(26)13-24-12-17-16(18-9-10-21(17,14-24)27-18)11-23-19(25)8-7-15-5-3-4-6-15;1-2(3)4/h15-18H,2-14H2,1H3,(H,22,26)(H,23,25);1H3,(H,3,4)/t16-,17+,18+,21+;/m0./s1
• InChIKey: SHIBSLIDQULCPN-HFTUIWCBSA-N
• XLogP: 1.78
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

The IUPAC name of acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (CID 171321770) is acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

What is the SMILES notation for acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

The canonical SMILES for acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is CC(=O)O.CCNC(=O)CN1C[C@@H]2[C@H](CNC(=O)CCC3CCCC3)[C@H]3CC[C@]2(C1)O3.

What is the InChIKey of acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

The InChIKey is SHIBSLIDQULCPN-HFTUIWCBSA-N. The full InChI is InChI=1S/C21H35N3O3.C2H4O2/c1-2-22-20(26)13-24-12-17-16(18-9-10-21(17,14-24)27-18)11-23-19(25)8-7-15-5-3-4-6-15;1-2(3)4/h15-18H,2-14H2,1H3,(H,22,26)(H,23,25);1H3,(H,3,4)/t16-,17+,18+,21+;/m0./s1.

What are the key properties of acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?

acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide has a molecular weight of 437.58 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 171321770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).