tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate

C32H37NO6 — CID 122461753

IUPACtert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C32H37NO6/c1-31(2,3)39-30(35)33-19-17-25(18-20-33)23-38-29(34)32(36,26-13-8-5-9-14-26)27-15-10-16-28(21-27)37-22-24-11-6-4-7-12-24/h4-16,21,25,36H,17-20,22-23H2,1-3H3/t32-/m0/s1
InChIKeyXNFPAVXEENDJIP-YTTGMZPUSA-N
MW531.65 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 122461753) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
PubChem CID122461753
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Nametert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C32H37NO6/c1-31(2,3)39-30(35)33-19-17-25(18-20-33)23-38-29(34)32(36,26-13-8-5-9-14-26)27-15-10-16-28(21-27)37-22-24-11-6-4-7-12-24/h4-16,21,25,36H,17-20,22-23H2,1-3H3/t32-/m0/s1
InChIKeyXNFPAVXEENDJIP-YTTGMZPUSA-N
XLogP5.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[[3-[2-[(1-benzylpiperidin-4-yl)methoxy]-1-hydroxy-2-oxo-1-phenylethyl]phenoxy]methyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 135158596
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate
CID 171083204
CID 178043404
CID 178043404
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate (CID 122461753) is tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is XNFPAVXEENDJIP-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H37NO6/c1-31(2,3)39-30(35)33-19-17-25(18-20-33)23-38-29(34)32(36,26-13-8-5-9-14-26)27-15-10-16-28(21-27)37-22-24-11-6-4-7-12-24/h4-16,21,25,36H,17-20,22-23H2,1-3H3/t32-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 122461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).