formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide

C22H37N3O6 — CID 154919095

About formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide

formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide (PubChem CID 154919095) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide
• PubChem CID: 154919095
• Molecular Formula: C22H37N3O6
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.27
• IUPAC Name: formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide
• SMILES: C=CCNC(=O)CN1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCCC1)[C@@H]2O.O=CO
• InChI: InChI=1S/C21H35N3O4.CH2O2/c1-3-11-22-17(25)15-24-12-8-21(9-13-24)19(27)20(2,10-14-28-21)23-18(26)16-6-4-5-7-16;2-1-3/h3,16,19,27H,1,4-15H2,2H3,(H,22,25)(H,23,26);1H,(H,2,3)/t19-,20+;/m0./s1
• InChIKey: KZRUAOYPXNAECU-CMXBXVFLSA-N
• XLogP: 0.67
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide?

The IUPAC name of formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide (CID 154919095) is formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide.

What is the SMILES notation for formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide?

The canonical SMILES for formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide is C=CCNC(=O)CN1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCCC1)[C@@H]2O.O=CO.

What is the InChIKey of formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide?

The InChIKey is KZRUAOYPXNAECU-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H35N3O4.CH2O2/c1-3-11-22-17(25)15-24-12-8-21(9-13-24)19(27)20(2,10-14-28-21)23-18(26)16-6-4-5-7-16;2-1-3/h3,16,19,27H,1,4-15H2,2H3,(H,22,25)(H,23,26);1H,(H,2,3)/t19-,20+;/m0./s1.

What are the key properties of formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide?

formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide has a molecular weight of 439.55 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide is sourced from PubChem (CID 154919095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).