tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate

C23H29N3O4 — CID 170226419

IUPACtert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2nnc(C(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2C)c(O)c1
InChIInChI=1S/C23H29N3O4/c1-14-8-9-17(19(27)11-14)20-15(2)12-18(24-25-20)21(28)16-7-6-10-26(13-16)22(29)30-23(3,4)5/h8-9,11-12,16,27H,6-7,10,13H2,1-5H3/t16-/m1/s1
InChIKeyDNRSHNDOZIEEFI-MRXNPFEDSA-N
MW411.50 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate (PubChem CID 170226419) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
PubChem CID170226419
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2nnc(C(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2C)c(O)c1
InChIInChI=1S/C23H29N3O4/c1-14-8-9-17(19(27)11-14)20-15(2)12-18(24-25-20)21(28)16-7-6-10-26(13-16)22(29)30-23(3,4)5/h8-9,11-12,16,27H,6-7,10,13H2,1-5H3/t16-/m1/s1
InChIKeyDNRSHNDOZIEEFI-MRXNPFEDSA-N
XLogP4.30
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate
CID 170226604
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
CID 170226535
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226436
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate (CID 170226419) is tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate is Cc1ccc(-c2nnc(C(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2C)c(O)c1.
What is the InChIKey of tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
The InChIKey is DNRSHNDOZIEEFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14-8-9-17(19(27)11-14)20-15(2)12-18(24-25-20)21(28)16-7-6-10-26(13-16)22(29)30-23(3,4)5/h8-9,11-12,16,27H,6-7,10,13H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 170226419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).