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

C37H47NO8 — CID 67220305

IUPACtert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
SMILESC=CCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CN(C(=O)OC(C)(C)C)C[C@H]2OC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C37H47NO8/c1-8-17-41-28-15-13-26(14-16-28)34-32(42-22-25-18-27-11-9-10-12-30(27)31(19-25)40-7)20-38(35(39)46-36(2,3)4)21-33(34)43-23-29-24-44-37(5,6)45-29/h8-16,18-19,29,32-34H,1,17,20-24H2,2-7H3/t29-,32-,33+,34+/m0/s1
InChIKeyBEMZSLUZRIYHPZ-OTPQIFFISA-N
MW633.78 g/mol
LogP6.87
Rot. Bonds11

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

tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate (PubChem CID 67220305) has the molecular formula C37H47NO8 and a molecular weight of 633.78 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
PubChem CID67220305
Molecular FormulaC37H47NO8
Molecular Weight633.78 g/mol
Exact Mass633.33
IUPAC Nametert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
SMILESC=CCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CN(C(=O)OC(C)(C)C)C[C@H]2OC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C37H47NO8/c1-8-17-41-28-15-13-26(14-16-28)34-32(42-22-25-18-27-11-9-10-12-30(27)31(19-25)40-7)20-38(35(39)46-36(2,3)4)21-33(34)43-23-29-24-44-37(5,6)45-29/h8-16,18-19,29,32-34H,1,17,20-24H2,2-7H3/t29-,32-,33+,34+/m0/s1
InChIKeyBEMZSLUZRIYHPZ-OTPQIFFISA-N
XLogP6.87
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate with MolForge

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Related Compounds

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
(3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 154451371
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
tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate
CID 57120380
2-[2-(dihydroxyamino)oxyethoxy]ethyl 3-(2-hydroxybutoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 70299982
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 70302078
tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787562
tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787549
3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22127074
[4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate
CID 25175114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate (CID 67220305) is tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate is C=CCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CN(C(=O)OC(C)(C)C)C[C@H]2OC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
The InChIKey is BEMZSLUZRIYHPZ-OTPQIFFISA-N. The full InChI is InChI=1S/C37H47NO8/c1-8-17-41-28-15-13-26(14-16-28)34-32(42-22-25-18-27-11-9-10-12-30(27)31(19-25)40-7)20-38(35(39)46-36(2,3)4)21-33(34)43-23-29-24-44-37(5,6)45-29/h8-16,18-19,29,32-34H,1,17,20-24H2,2-7H3/t29-,32-,33+,34+/m0/s1.
What are the key properties of tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate has a molecular weight of 633.78 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 67220305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).