tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate

C30H34F2N2O4 — CID 11577283

IUPACtert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCCO)CN(Cc2ccc(F)c(F)c2)C(=O)[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C30H34F2N2O4/c1-30(2,3)38-29(37)34-24(9-6-14-35)19-33(18-21-11-13-25(31)26(32)16-21)28(36)27(34)17-20-10-12-22-7-4-5-8-23(22)15-20/h4-5,7-8,10-13,15-16,24,27,35H,6,9,14,17-19H2,1-3H3/t24-,27-/m1/s1
InChIKeyQPJMYIDFMIFGNE-SHQCIBLASA-N
MW524.61 g/mol
LogP5.45
Rot. Bonds7

About tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate

tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate (PubChem CID 11577283) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
PubChem CID11577283
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Nametert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCCO)CN(Cc2ccc(F)c(F)c2)C(=O)[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C30H34F2N2O4/c1-30(2,3)38-29(37)34-24(9-6-14-35)19-33(18-21-11-13-25(31)26(32)16-21)28(36)27(34)17-20-10-12-22-7-4-5-8-23(22)15-20/h4-5,7-8,10-13,15-16,24,27,35H,6,9,14,17-19H2,1-3H3/t24-,27-/m1/s1
InChIKeyQPJMYIDFMIFGNE-SHQCIBLASA-N
XLogP5.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,6R)-6-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-4-[(3,4-difluorophenyl)methyl]-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 11643470
tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 11296564
tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate
CID 102042513
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 150681738
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 134338854
tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 68511759
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate (CID 11577283) is tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CCCO)CN(Cc2ccc(F)c(F)c2)C(=O)[C@H]1Cc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is QPJMYIDFMIFGNE-SHQCIBLASA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-30(2,3)38-29(37)34-24(9-6-14-35)19-33(18-21-11-13-25(31)26(32)16-21)28(36)27(34)17-20-10-12-22-7-4-5-8-23(22)15-20/h4-5,7-8,10-13,15-16,24,27,35H,6,9,14,17-19H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate?
tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 11577283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).