tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate

C20H24N4O3 — CID 124841498

IUPACtert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccncc2)[C@@H](c2cccnc2)C1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-19(26)23-11-12-24(18(25)15-6-9-21-10-7-15)17(14-23)16-5-4-8-22-13-16/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m1/s1
InChIKeyAPYQPAIMTHHPHX-QGZVFWFLSA-N
MW368.44 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate

tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate (PubChem CID 124841498) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
PubChem CID124841498
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nametert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccncc2)[C@@H](c2cccnc2)C1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-19(26)23-11-12-24(18(25)15-6-9-21-10-7-15)17(14-23)16-5-4-8-22-13-16/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m1/s1
InChIKeyAPYQPAIMTHHPHX-QGZVFWFLSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 126810759
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 119040409
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate
CID 118900489
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate
CID 124989383
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate
CID 100734158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate (CID 124841498) is tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccncc2)[C@@H](c2cccnc2)C1.
What is the InChIKey of tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate?
The InChIKey is APYQPAIMTHHPHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)27-19(26)23-11-12-24(18(25)15-6-9-21-10-7-15)17(14-23)16-5-4-8-22-13-16/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 124841498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).