benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde

C51H66FN9O8 — CID 160760983

IUPACbenzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde
SMILESC[C@@H]1CN(Cc2ccc(O)cn2)CCN1C(=O)OCc1ccccc1.C[C@@H]1CN(Cc2ccc(OCCF)cn2)CCN1.C[C@@H]1CNCCN1C(=O)OCc1ccccc1.O=Cc1ccc(O)cn1
InChIInChI=1S/C19H23N3O3.C13H20FN3O.C13H18N2O2.C6H5NO2/c1-15-12-21(13-17-7-8-18(23)11-20-17)9-10-22(15)19(24)25-14-16-5-3-2-4-6-16;1-11-9-17(6-5-15-11)10-12-2-3-13(8-16-12)18-7-4-14;1-11-9-14-7-8-15(11)13(16)17-10-12-5-3-2-4-6-12;8-4-5-1-2-6(9)3-7-5/h2-8,11,15,23H,9-10,12-14H2,1H3;2-3,8,11,15H,4-7,9-10H2,1H3;2-6,11,14H,7-10H2,1H3;1-4,9H/t15-;2*11-;/m111./s1
InChIKeyRYBHCLNNHHTZIG-RZMSMKIKSA-N
MW952.14 g/mol
LogP6.07
Rot. Bonds12

About benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde

benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde (PubChem CID 160760983) has the molecular formula C51H66FN9O8 and a molecular weight of 952.14 g/mol. Its IUPAC name is benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde.

Molecular Properties

Compound Namebenzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde
PubChem CID160760983
Molecular FormulaC51H66FN9O8
Molecular Weight952.14 g/mol
Exact Mass951.50
IUPAC Namebenzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde
SMILESC[C@@H]1CN(Cc2ccc(O)cn2)CCN1C(=O)OCc1ccccc1.C[C@@H]1CN(Cc2ccc(OCCF)cn2)CCN1.C[C@@H]1CNCCN1C(=O)OCc1ccccc1.O=Cc1ccc(O)cn1
InChIInChI=1S/C19H23N3O3.C13H20FN3O.C13H18N2O2.C6H5NO2/c1-15-12-21(13-17-7-8-18(23)11-20-17)9-10-22(15)19(24)25-14-16-5-3-2-4-6-16;1-11-9-17(6-5-15-11)10-12-2-3-13(8-16-12)18-7-4-14;1-11-9-14-7-8-15(11)13(16)17-10-12-5-3-2-4-6-12;8-4-5-1-2-6(9)3-7-5/h2-8,11,15,23H,9-10,12-14H2,1H3;2-3,8,11,15H,4-7,9-10H2,1H3;2-6,11,14H,7-10H2,1H3;1-4,9H/t15-;2*11-;/m111./s1
InChIKeyRYBHCLNNHHTZIG-RZMSMKIKSA-N
XLogP6.07
TPSA195.05 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.14
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde with MolForge

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Related Compounds

benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 122435525
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 58919233
[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]methyl 2-methylpiperazine-1-carboxylate
CID 90789137
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
benzyl 2,3-dimethylpiperazine-1-carboxylate
CID 66936127
benzyl (2R)-2-[[6-(acetyloxymethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 54470383
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde?
The IUPAC name of benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde (CID 160760983) is benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde.
What is the SMILES notation for benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde?
The canonical SMILES for benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde is C[C@@H]1CN(Cc2ccc(O)cn2)CCN1C(=O)OCc1ccccc1.C[C@@H]1CN(Cc2ccc(OCCF)cn2)CCN1.C[C@@H]1CNCCN1C(=O)OCc1ccccc1.O=Cc1ccc(O)cn1.
What is the InChIKey of benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde?
The InChIKey is RYBHCLNNHHTZIG-RZMSMKIKSA-N. The full InChI is InChI=1S/C19H23N3O3.C13H20FN3O.C13H18N2O2.C6H5NO2/c1-15-12-21(13-17-7-8-18(23)11-20-17)9-10-22(15)19(24)25-14-16-5-3-2-4-6-16;1-11-9-17(6-5-15-11)10-12-2-3-13(8-16-12)18-7-4-14;1-11-9-14-7-8-15(11)13(16)17-10-12-5-3-2-4-6-12;8-4-5-1-2-6(9)3-7-5/h2-8,11,15,23H,9-10,12-14H2,1H3;2-3,8,11,15H,4-7,9-10H2,1H3;2-6,11,14H,7-10H2,1H3;1-4,9H/t15-;2*11-;/m111./s1.
What are the key properties of benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde?
benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde has a molecular weight of 952.14 g/mol, XLogP of 6.07, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate;benzyl (2R)-2-methylpiperazine-1-carboxylate;(3R)-1-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-3-methylpiperazine;5-hydroxypyridine-2-carbaldehyde is sourced from PubChem (CID 160760983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).