tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium

C19H29FLrN3O2- — CID 178150116

IUPACtert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
SMILESCc1ccc(C(N)CN2[CH-][C@@H](C)N(C(=O)OC(C)(C)C)CC2)cc1F.[Lr]
InChIInChI=1S/C19H29FN3O2.Lr/c1-13-6-7-15(10-16(13)20)17(21)12-22-8-9-23(14(2)11-22)18(24)25-19(3,4)5;/h6-7,10-11,14,17H,8-9,12,21H2,1-5H3;/q-1;/t14-,17?;/m1./s1
InChIKeyKYVYMUGJVXZUSL-JOZUQTIUSA-N
MW612.46 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium

tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium (PubChem CID 178150116) has the molecular formula C19H29FLrN3O2- and a molecular weight of 612.46 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
PubChem CID178150116
Molecular FormulaC19H29FLrN3O2-
Molecular Weight612.46 g/mol
Exact Mass612.33
IUPAC Nametert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
SMILESCc1ccc(C(N)CN2[CH-][C@@H](C)N(C(=O)OC(C)(C)C)CC2)cc1F.[Lr]
InChIInChI=1S/C19H29FN3O2.Lr/c1-13-6-7-15(10-16(13)20)17(21)12-22-8-9-23(14(2)11-22)18(24)25-19(3,4)5;/h6-7,10-11,14,17H,8-9,12,21H2,1-5H3;/q-1;/t14-,17?;/m1./s1
InChIKeyKYVYMUGJVXZUSL-JOZUQTIUSA-N
XLogP3.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 107128657
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 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149548
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
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
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
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium
CID 178149752
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-[(2S)-2-[(6-bromo-2-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149505

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
The IUPAC name of tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium (CID 178150116) is tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium.
What is the SMILES notation for tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
The canonical SMILES for tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium is Cc1ccc(C(N)CN2[CH-][C@@H](C)N(C(=O)OC(C)(C)C)CC2)cc1F.[Lr].
What is the InChIKey of tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
The InChIKey is KYVYMUGJVXZUSL-JOZUQTIUSA-N. The full InChI is InChI=1S/C19H29FN3O2.Lr/c1-13-6-7-15(10-16(13)20)17(21)12-22-8-9-23(14(2)11-22)18(24)25-19(3,4)5;/h6-7,10-11,14,17H,8-9,12,21H2,1-5H3;/q-1;/t14-,17?;/m1./s1.
What are the key properties of tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium?
tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium has a molecular weight of 612.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium is sourced from PubChem (CID 178150116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).