tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate

C22H27N3O4 — CID 59427561

IUPACtert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(27)25-12-10-24(11-13-25)19-18(16-8-6-5-7-9-16)14-17(15-23-19)20(26)28-4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyDURZTWJIWFRPOX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 59427561) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID59427561
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)c1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(27)25-12-10-24(11-13-25)19-18(16-8-6-5-7-9-16)14-17(15-23-19)20(26)28-4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyDURZTWJIWFRPOX-UHFFFAOYSA-N
XLogP3.59
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl 4-(5-methoxycarbonyl-3-trimethylsilyl-2-pyridinyl)piperazine-1-carboxylate
CID 70861209
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 166166718
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate (CID 59427561) is tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is DURZTWJIWFRPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)29-21(27)25-12-10-24(11-13-25)19-18(16-8-6-5-7-9-16)14-17(15-23-19)20(26)28-4/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 59427561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).