(2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C21H31NO5 — CID 23930811

About (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930811) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23930811
• Molecular Formula: C21H31NO5
• Molecular Weight: 377.48 g/mol
• Exact Mass: 377.22
• IUPAC Name: (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COCCNC(=O)C1=C[C@@H](C(C)(C)C)C[C@@H](OCc2ccc(CO)cc2)O1
• InChI: InChI=1S/C21H31NO5/c1-21(2,3)17-11-18(20(24)22-9-10-25-4)27-19(12-17)26-14-16-7-5-15(13-23)6-8-16/h5-8,11,17,19,23H,9-10,12-14H2,1-4H3,(H,22,24)/t17-,19+/m1/s1
• InChIKey: DQUWNANRCFDJCY-MJGOQNOKSA-N
• XLogP: 2.75
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
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 (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930811) is (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is COCCNC(=O)C1=C[C@@H](C(C)(C)C)C[C@@H](OCc2ccc(CO)cc2)O1.

What is the InChIKey of (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is DQUWNANRCFDJCY-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H31NO5/c1-21(2,3)17-11-18(20(24)22-9-10-25-4)27-19(12-17)26-14-16-7-5-15(13-23)6-8-16/h5-8,11,17,19,23H,9-10,12-14H2,1-4H3,(H,22,24)/t17-,19+/m1/s1.

What are the key properties of (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 377.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).