tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

C28H36FIN2O5 — CID 178149113

IUPACtert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(I)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C28H36FIN2O5/c1-17-8-9-20(13-22(17)29)25(36-24-12-18(2)21(14-23(24)30)26(33)35-7)16-31-10-11-32(19(3)15-31)27(34)37-28(4,5)6/h8-9,12-14,19,25H,10-11,15-16H2,1-7H3/t19-,25-/m1/s1
InChIKeyVCYAWQQPRWCVLT-KBMIEXCESA-N
MW626.51 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149113) has the molecular formula C28H36FIN2O5 and a molecular weight of 626.51 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178149113
Molecular FormulaC28H36FIN2O5
Molecular Weight626.51 g/mol
Exact Mass626.17
IUPAC Nametert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(I)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C28H36FIN2O5/c1-17-8-9-20(13-22(17)29)25(36-24-12-18(2)21(14-23(24)30)26(33)35-7)16-31-10-11-32(19(3)15-31)27(34)37-28(4,5)6/h8-9,12-14,19,25H,10-11,15-16H2,1-7H3/t19-,25-/m1/s1
InChIKeyVCYAWQQPRWCVLT-KBMIEXCESA-N
XLogP5.90
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methoxycarbonyl-2-methylbenzoic acid
CID 178151016
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149698
tert-butyl (2R)-4-[(2S)-2-[(6-bromo-2-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149505
tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149444
6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
CID 178149449
tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150992
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid
CID 178151396
tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149162
5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
CID 178149091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (CID 178149113) is tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1cc(I)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1C.
What is the InChIKey of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VCYAWQQPRWCVLT-KBMIEXCESA-N. The full InChI is InChI=1S/C28H36FIN2O5/c1-17-8-9-20(13-22(17)29)25(36-24-12-18(2)21(14-23(24)30)26(33)35-7)16-31-10-11-32(19(3)15-31)27(34)37-28(4,5)6/h8-9,12-14,19,25H,10-11,15-16H2,1-7H3/t19-,25-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 626.51 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).