tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate

C17H27N3O3 — CID 118555274

IUPACtert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCCOc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C17H27N3O3/c1-6-22-14-7-8-18-15(11-14)20-10-9-19(12-13(20)2)16(21)23-17(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyJOTLTTCCHAJYLA-ZDUSSCGKSA-N
MW321.42 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 118555274) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID118555274
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCCOc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C17H27N3O3/c1-6-22-14-7-8-18-15(11-14)20-10-9-19(12-13(20)2)16(21)23-17(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyJOTLTTCCHAJYLA-ZDUSSCGKSA-N
XLogP2.93
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-methyl-4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118555257
tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl (3S)-4-[6-(furan-3-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 126849727
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
CID 97176220
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate
CID 178116354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 118555274) is tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate is CCOc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1.
What is the InChIKey of tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is JOTLTTCCHAJYLA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-6-22-14-7-8-18-15(11-14)20-10-9-19(12-13(20)2)16(21)23-17(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118555274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).