tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate

C19H27N3O3 — CID 141201455

IUPACtert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(c2nc3ccccc3o2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-13(2)15-12-21(10-11-22(15)18(23)25-19(3,4)5)17-20-14-8-6-7-9-16(14)24-17/h6-9,13,15H,10-12H2,1-5H3/t15-/m1/s1
InChIKeyJEVBSCQPVJLXSR-OAHLLOKOSA-N
MW345.44 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate

tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate (PubChem CID 141201455) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate
PubChem CID141201455
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(c2nc3ccccc3o2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-13(2)15-12-21(10-11-22(15)18(23)25-19(3,4)5)17-20-14-8-6-7-9-16(14)24-17/h6-9,13,15H,10-12H2,1-5H3/t15-/m1/s1
InChIKeyJEVBSCQPVJLXSR-OAHLLOKOSA-N
XLogP3.91
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159
4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690182
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate
CID 155722577
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647127
tert-butyl (2R)-2-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97173629
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
tert-butyl 4-tert-butyl-2-propan-2-ylpiperazine-1-carboxylate
CID 58334515
tert-butyl (2R)-2,4-di(propan-2-yl)piperazine-1-carboxylate
CID 168850650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate (CID 141201455) is tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate is CC(C)[C@H]1CN(c2nc3ccccc3o2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is JEVBSCQPVJLXSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)15-12-21(10-11-22(15)18(23)25-19(3,4)5)17-20-14-8-6-7-9-16(14)24-17/h6-9,13,15H,10-12H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 141201455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).