tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate

C31H36N2O5 — CID 86644366

IUPACtert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccccc2Oc2ccccc2)[C@H](Cc2ccc(O)cc2)C1
InChIInChI=1S/C31H36N2O5/c1-31(2,3)38-30(36)32-19-20-33(25(22-32)21-23-13-16-26(34)17-14-23)29(35)18-15-24-9-7-8-12-28(24)37-27-10-5-4-6-11-27/h4-14,16-17,25,34H,15,18-22H2,1-3H3/t25-/m1/s1
InChIKeyFVBIICPYOYRAQT-RUZDIDTESA-N
MW516.64 g/mol
LogP5.81
Rot. Bonds7

About tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 86644366) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID86644366
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Nametert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccccc2Oc2ccccc2)[C@H](Cc2ccc(O)cc2)C1
InChIInChI=1S/C31H36N2O5/c1-31(2,3)38-30(36)32-19-20-33(25(22-32)21-23-13-16-26(34)17-14-23)29(35)18-15-24-9-7-8-12-28(24)37-27-10-5-4-6-11-27/h4-14,16-17,25,34H,15,18-22H2,1-3H3/t25-/m1/s1
InChIKeyFVBIICPYOYRAQT-RUZDIDTESA-N
XLogP5.81
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-benzylpiperazin-1-yl]-3-(2-phenoxyphenyl)propan-1-one
CID 16752759
3-benzyl-4-[3-[2-[2-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoyl]piperazine-1-carboxylic acid
CID 68669455
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate
CID 59324900
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111
N-[2-[2-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]ethyl]acetamide
CID 68669130
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69142409
N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide
CID 68669265
tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate
CID 166449818

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate (CID 86644366) is tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccccc2Oc2ccccc2)[C@H](Cc2ccc(O)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is FVBIICPYOYRAQT-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36N2O5/c1-31(2,3)38-30(36)32-19-20-33(25(22-32)21-23-13-16-26(34)17-14-23)29(35)18-15-24-9-7-8-12-28(24)37-27-10-5-4-6-11-27/h4-14,16-17,25,34H,15,18-22H2,1-3H3/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-hydroxyphenyl)methyl]-4-[3-(2-phenoxyphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 86644366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).