benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate

C20H25N3O3 — CID 178181433

IUPACbenzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate
SMILESCc1cnnc(C(C)O)c1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H25N3O3/c1-14-12-21-22-19(15(2)24)18(14)17-8-10-23(11-9-17)20(25)26-13-16-6-4-3-5-7-16/h3-7,12,15,17,24H,8-11,13H2,1-2H3
InChIKeyWTIHVXFVFFGAQV-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.35
Rot. Bonds4

About benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate

benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate (PubChem CID 178181433) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate
PubChem CID178181433
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namebenzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate
SMILESCc1cnnc(C(C)O)c1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H25N3O3/c1-14-12-21-22-19(15(2)24)18(14)17-8-10-23(11-9-17)20(25)26-13-16-6-4-3-5-7-16/h3-7,12,15,17,24H,8-11,13H2,1-2H3
InChIKeyWTIHVXFVFFGAQV-UHFFFAOYSA-N
XLogP3.35
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 19029125
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(4-carbamoylphenyl)piperidine-1-carboxylate
CID 146167876
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate (CID 178181433) is benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate is Cc1cnnc(C(C)O)c1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate?
The InChIKey is WTIHVXFVFFGAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-12-21-22-19(15(2)24)18(14)17-8-10-23(11-9-17)20(25)26-13-16-6-4-3-5-7-16/h3-7,12,15,17,24H,8-11,13H2,1-2H3.
What are the key properties of benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate?
benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(1-hydroxyethyl)-5-methylpyridazin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178181433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).