tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate

C32H41ClN2O4Si — CID 177204753

About tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate

tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate (PubChem CID 177204753) has the molecular formula C32H41ClN2O4Si and a molecular weight of 581.23 g/mol. Its IUPAC name is tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate
• PubChem CID: 177204753
• Molecular Formula: C32H41ClN2O4Si
• Molecular Weight: 581.23 g/mol
• Exact Mass: 580.25
• IUPAC Name: tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1c2ccc(Cl)nc2CO[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H41ClN2O4Si/c1-31(2,3)39-30(36)35-29-25-19-20-28(33)34-26(25)22-37-27(29)18-13-21-38-40(32(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,19-20,27,29H,13,18,21-22H2,1-6H3,(H,35,36)/t27-,29-/m0/s1
• InChIKey: RQFXLMARIPVIFD-YTMVLYRLSA-N
• XLogP: 6.56
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.23
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate (CID 177204753) is tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2ccc(Cl)nc2CO[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate?

The InChIKey is RQFXLMARIPVIFD-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H41ClN2O4Si/c1-31(2,3)39-30(36)35-29-25-19-20-28(33)34-26(25)22-37-27(29)18-13-21-38-40(32(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,19-20,27,29H,13,18,21-22H2,1-6H3,(H,35,36)/t27-,29-/m0/s1.

What are the key properties of tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate?

tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate has a molecular weight of 581.23 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 177204753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).