tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate

C33H43N5O7 — CID 170691871

About tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate (PubChem CID 170691871) has the molecular formula C33H43N5O7 and a molecular weight of 621.74 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 170691871
• Molecular Formula: C33H43N5O7
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.32
• IUPAC Name: tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1CC(C2CCN(C(=O)OC(C)(C)C)CC2)=NO1
• InChI: InChI=1S/C33H43N5O7/c1-33(2,3)44-32(41)37-13-11-21(12-14-37)25-16-24(45-35-25)17-27-31(42-4)29(30(40)28(19-39)43-27)38-18-26(34-36-38)23-10-9-20-7-5-6-8-22(20)15-23/h5-10,15,18,21,24,27-31,39-40H,11-14,16-17,19H2,1-4H3/t24?,27-,28-,29+,30+,31+/m1/s1
• InChIKey: KNTNPXBJCUEWHJ-UQURGSMNSA-N
• XLogP: 3.96
• TPSA: 140.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate (CID 170691871) is tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate is CO[C@@H]1[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1CC(C2CCN(C(=O)OC(C)(C)C)CC2)=NO1.

What is the InChIKey of tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?

The InChIKey is KNTNPXBJCUEWHJ-UQURGSMNSA-N. The full InChI is InChI=1S/C33H43N5O7/c1-33(2,3)44-32(41)37-13-11-21(12-14-37)25-16-24(45-35-25)17-27-31(42-4)29(30(40)28(19-39)43-27)38-18-26(34-36-38)23-10-9-20-7-5-6-8-22(20)15-23/h5-10,15,18,21,24,27-31,39-40H,11-14,16-17,19H2,1-4H3/t24?,27-,28-,29+,30+,31+/m1/s1.

What are the key properties of tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-(4-naphthalen-2-yltriazol-1-yl)oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170691871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).