tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate

C15H21N3O3 — CID 71304664

IUPACtert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccncc2)C(=O)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-9-8-17(13(19)11-18)10-12-4-6-16-7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyRDJNXZHMPLHYQD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.66
Rot. Bonds2

About tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate

tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 71304664) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
PubChem CID71304664
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccncc2)C(=O)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-9-8-17(13(19)11-18)10-12-4-6-16-7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyRDJNXZHMPLHYQD-UHFFFAOYSA-N
XLogP1.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 3-oxo-4-[[4-(4-piperidin-1-ylanilino)phenyl]methyl]piperazine-1-carboxylate
CID 166062483
tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 71731167
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 90062129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate (CID 71304664) is tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccncc2)C(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is RDJNXZHMPLHYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-9-8-17(13(19)11-18)10-12-4-6-16-7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 71304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).