tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate

C18H29N3O3 — CID 102545634

IUPACtert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC(O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H29N3O3/c1-6-15(22)14-12-19-16(11-13(14)2)20-7-9-21(10-8-20)17(23)24-18(3,4)5/h11-12,15,22H,6-10H2,1-5H3
InChIKeyUYVLVQQXDRSPJJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 102545634) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID102545634
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC(O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H29N3O3/c1-6-15(22)14-12-19-16(11-13(14)2)20-7-9-21(10-8-20)17(23)24-18(3,4)5/h11-12,15,22H,6-10H2,1-5H3
InChIKeyUYVLVQQXDRSPJJ-UHFFFAOYSA-N
XLogP2.89
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-[(1R)-1-hydroxypropyl]-4-methyl-2-pyridinyl]piperazin-1-yl]ethanone
CID 124502067
tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 175400380
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849691
tert-butyl 4-(5,6-dimethylpyridazin-3-yl)piperazine-1-carboxylate;ethane
CID 143735501
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 130286703
tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 155226204
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 102545634) is tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate is CCC(O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is UYVLVQQXDRSPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-6-15(22)14-12-19-16(11-13(14)2)20-7-9-21(10-8-20)17(23)24-18(3,4)5/h11-12,15,22H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 102545634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).