tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate

C18H24N2O4 — CID 97172434

IUPACtert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2nc3ccccc3o2)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)20-10-6-7-13(11-20)12-22-16-19-14-8-4-5-9-15(14)23-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyBZNGJSCEJNKIEQ-ZDUSSCGKSA-N
MW332.40 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate (PubChem CID 97172434) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
PubChem CID97172434
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2nc3ccccc3o2)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)20-10-6-7-13(11-20)12-22-16-19-14-8-4-5-9-15(14)23-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyBZNGJSCEJNKIEQ-ZDUSSCGKSA-N
XLogP3.85
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl (2R)-2-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97173629
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl (2S)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173355
tert-butyl (2R)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173354
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate (CID 97172434) is tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](COc2nc3ccccc3o2)C1.
What is the InChIKey of tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate?
The InChIKey is BZNGJSCEJNKIEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(21)20-10-6-7-13(11-20)12-22-16-19-14-8-4-5-9-15(14)23-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 97172434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).