tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate

C35H45NO8 — CID 67219392

IUPACtert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
SMILESC=CCOc1ccc([C@@H]2C(OCc3cc(OC)c4ccccc4c3)CN(C(=O)OC(C)(C)C)C[C@H]2OC[C@H](O)COC)cc1
InChIInChI=1S/C35H45NO8/c1-7-16-41-28-14-12-25(13-15-28)33-31(42-21-24-17-26-10-8-9-11-29(26)30(18-24)40-6)19-36(34(38)44-35(2,3)4)20-32(33)43-23-27(37)22-39-5/h7-15,17-18,27,31-33,37H,1,16,19-23H2,2-6H3/t27-,31?,32-,33-/m1/s1
InChIKeyXQKLUXSUCOXRGG-IUFKZXBQSA-N
MW607.74 g/mol
LogP5.73
Rot. Bonds13

About tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate (PubChem CID 67219392) has the molecular formula C35H45NO8 and a molecular weight of 607.74 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
PubChem CID67219392
Molecular FormulaC35H45NO8
Molecular Weight607.74 g/mol
Exact Mass607.31
IUPAC Nametert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
SMILESC=CCOc1ccc([C@@H]2C(OCc3cc(OC)c4ccccc4c3)CN(C(=O)OC(C)(C)C)C[C@H]2OC[C@H](O)COC)cc1
InChIInChI=1S/C35H45NO8/c1-7-16-41-28-14-12-25(13-15-28)33-31(42-21-24-17-26-10-8-9-11-29(26)30(18-24)40-6)19-36(34(38)44-35(2,3)4)20-32(33)43-23-27(37)22-39-5/h7-15,17-18,27,31-33,37H,1,16,19-23H2,2-6H3/t27-,31?,32-,33-/m1/s1
InChIKeyXQKLUXSUCOXRGG-IUFKZXBQSA-N
XLogP5.73
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate (CID 67219392) is tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate is C=CCOc1ccc([C@@H]2C(OCc3cc(OC)c4ccccc4c3)CN(C(=O)OC(C)(C)C)C[C@H]2OC[C@H](O)COC)cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
The InChIKey is XQKLUXSUCOXRGG-IUFKZXBQSA-N. The full InChI is InChI=1S/C35H45NO8/c1-7-16-41-28-14-12-25(13-15-28)33-31(42-21-24-17-26-10-8-9-11-29(26)30(18-24)40-6)19-36(34(38)44-35(2,3)4)20-32(33)43-23-27(37)22-39-5/h7-15,17-18,27,31-33,37H,1,16,19-23H2,2-6H3/t27-,31?,32-,33-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 67219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).