tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate

C31H42ClNO8 — CID 57315555

About tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate (PubChem CID 57315555) has the molecular formula C31H42ClNO8 and a molecular weight of 592.13 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate
• PubChem CID: 57315555
• Molecular Formula: C31H42ClNO8
• Molecular Weight: 592.13 g/mol
• Exact Mass: 591.26
• IUPAC Name: tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](c2ccc(OCCCOc3ccccc3Cl)cc2)[C@H](OC[C@H]2COC(C)(C)O2)C1
• InChI: InChI=1S/C31H42ClNO8/c1-30(2,3)41-29(35)33-17-25(34)28(27(18-33)38-19-23-20-39-31(4,5)40-23)21-11-13-22(14-12-21)36-15-8-16-37-26-10-7-6-9-24(26)32/h6-7,9-14,23,25,27-28,34H,8,15-20H2,1-5H3/t23-,25-,27+,28+/m0/s1
• InChIKey: SLLXPSMWJAIWSM-FRRISVFZSA-N
• XLogP: 5.42
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.13
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate (CID 57315555) is tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](c2ccc(OCCCOc3ccccc3Cl)cc2)[C@H](OC[C@H]2COC(C)(C)O2)C1.

What is the InChIKey of tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate?

The InChIKey is SLLXPSMWJAIWSM-FRRISVFZSA-N. The full InChI is InChI=1S/C31H42ClNO8/c1-30(2,3)41-29(35)33-17-25(34)28(27(18-33)38-19-23-20-39-31(4,5)40-23)21-11-13-22(14-12-21)36-15-8-16-37-26-10-7-6-9-24(26)32/h6-7,9-14,23,25,27-28,34H,8,15-20H2,1-5H3/t23-,25-,27+,28+/m0/s1.

What are the key properties of tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate?

tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate has a molecular weight of 592.13 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R,5R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 57315555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).