tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C51H74F3N9O10 — CID 158817520

IUPACtert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(F)ccc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)cc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.Nc1ccc(F)cc1N
InChIInChI=1S/2C17H24FN3O3.C11H19NO4.C6H7FN2/c1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-14-7-6-12(18)9-13(14)19;1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-14-9-12(18)6-7-13(14)19;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;7-4-1-2-5(8)6(9)3-4/h2*6-7,9,11H,4-5,8,10,19H2,1-3H3,(H,20,22);8H,4-7H2,1-3H3,(H,13,14);1-3H,8-9H2/t2*11-;8-;/m111./s1
InChIKeyIVLJYBQRZMWZCE-HUKBBEAISA-N
MW1030.20 g/mol
LogP8.70
Rot. Bonds5

About tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 158817520) has the molecular formula C51H74F3N9O10 and a molecular weight of 1030.20 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID158817520
Molecular FormulaC51H74F3N9O10
Molecular Weight1030.20 g/mol
Exact Mass1029.55
IUPAC Nametert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(F)ccc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)cc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.Nc1ccc(F)cc1N
InChIInChI=1S/2C17H24FN3O3.C11H19NO4.C6H7FN2/c1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-14-7-6-12(18)9-13(14)19;1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-14-9-12(18)6-7-13(14)19;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;7-4-1-2-5(8)6(9)3-4/h2*6-7,9,11H,4-5,8,10,19H2,1-3H3,(H,20,22);8H,4-7H2,1-3H3,(H,13,14);1-3H,8-9H2/t2*11-;8-;/m111./s1
InChIKeyIVLJYBQRZMWZCE-HUKBBEAISA-N
XLogP8.70
TPSA288.20 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001030.20
LogP ≤ 58.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 84554748
tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51961604
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
(3R)-3-N-(5-fluoro-2-piperidin-1-ylphenyl)piperidine-1,3-dicarboxamide
CID 95286790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 158817520) is tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(F)ccc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)cc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.Nc1ccc(F)cc1N.
What is the InChIKey of tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is IVLJYBQRZMWZCE-HUKBBEAISA-N. The full InChI is InChI=1S/2C17H24FN3O3.C11H19NO4.C6H7FN2/c1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-14-7-6-12(18)9-13(14)19;1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-14-9-12(18)6-7-13(14)19;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;7-4-1-2-5(8)6(9)3-4/h2*6-7,9,11H,4-5,8,10,19H2,1-3H3,(H,20,22);8H,4-7H2,1-3H3,(H,13,14);1-3H,8-9H2/t2*11-;8-;/m111./s1.
What are the key properties of tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 1030.20 g/mol, XLogP of 8.70, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 158817520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).