tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium

C27H34FILrN3O5- — CID 178150090

IUPACtert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
SMILESCOC(=O)c1cc(I)c(O[C@H](CN2[CH-][C@@H](C)N(C(=O)OC(C)(C)C)CC2)c2cc(F)c(C)cn2)cc1C.[Lr]
InChIInChI=1S/C27H34FIN3O5.Lr/c1-16-10-23(21(29)11-19(16)25(33)35-7)36-24(22-12-20(28)17(2)13-30-22)15-31-8-9-32(18(3)14-31)26(34)37-27(4,5)6;/h10-14,18,24H,8-9,15H2,1-7H3;/q-1;/t18-,24-;/m1./s1
InChIKeyDSKVXYQTRYFECN-BIMIHNQBSA-N
MW888.49 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium

tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium (PubChem CID 178150090) has the molecular formula C27H34FILrN3O5- and a molecular weight of 888.49 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
PubChem CID178150090
Molecular FormulaC27H34FILrN3O5-
Molecular Weight888.49 g/mol
Exact Mass888.26
IUPAC Nametert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
SMILESCOC(=O)c1cc(I)c(O[C@H](CN2[CH-][C@@H](C)N(C(=O)OC(C)(C)C)CC2)c2cc(F)c(C)cn2)cc1C.[Lr]
InChIInChI=1S/C27H34FIN3O5.Lr/c1-16-10-23(21(29)11-19(16)25(33)35-7)36-24(22-12-20(28)17(2)13-30-22)15-31-8-9-32(18(3)14-31)26(34)37-27(4,5)6;/h10-14,18,24H,8-9,15H2,1-7H3;/q-1;/t18-,24-;/m1./s1
InChIKeyDSKVXYQTRYFECN-BIMIHNQBSA-N
XLogP5.45
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149113
tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
CID 178150116
2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
CID 178149792
4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid
CID 178149745
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
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150834
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
The IUPAC name of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium (CID 178150090) is tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium.
What is the SMILES notation for tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
The canonical SMILES for tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium is COC(=O)c1cc(I)c(O[C@H](CN2[CH-][C@@H](C)N(C(=O)OC(C)(C)C)CC2)c2cc(F)c(C)cn2)cc1C.[Lr].
What is the InChIKey of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
The InChIKey is DSKVXYQTRYFECN-BIMIHNQBSA-N. The full InChI is InChI=1S/C27H34FIN3O5.Lr/c1-16-10-23(21(29)11-19(16)25(33)35-7)36-24(22-12-20(28)17(2)13-30-22)15-31-8-9-32(18(3)14-31)26(34)37-27(4,5)6;/h10-14,18,24H,8-9,15H2,1-7H3;/q-1;/t18-,24-;/m1./s1.
What are the key properties of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium has a molecular weight of 888.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium is sourced from PubChem (CID 178150090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).