tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate

C21H28N4O3 — CID 178116354

IUPACtert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OCc2ccccc2)nn1
InChIInChI=1S/C21H28N4O3/c1-16-14-24(20(26)28-21(2,3)4)12-13-25(16)18-10-11-19(23-22-18)27-15-17-8-6-5-7-9-17/h5-11,16H,12-15H2,1-4H3/t16-/m0/s1
InChIKeyVBOINIYYUKLALW-INIZCTEOSA-N
MW384.48 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate (PubChem CID 178116354) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate
PubChem CID178116354
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OCc2ccccc2)nn1
InChIInChI=1S/C21H28N4O3/c1-16-14-24(20(26)28-21(2,3)4)12-13-25(16)18-10-11-19(23-22-18)27-15-17-8-6-5-7-9-17/h5-11,16H,12-15H2,1-4H3/t16-/m0/s1
InChIKeyVBOINIYYUKLALW-INIZCTEOSA-N
XLogP3.50
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385410

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate (CID 178116354) is tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OCc2ccccc2)nn1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate?
The InChIKey is VBOINIYYUKLALW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16-14-24(20(26)28-21(2,3)4)12-13-25(16)18-10-11-19(23-22-18)27-15-17-8-6-5-7-9-17/h5-11,16H,12-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 178116354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).