tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate

C19H25N3O4 — CID 51349413

IUPACtert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Nc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(24)22-10-8-13(9-11-22)12-16(23)21-17-20-14-6-4-5-7-15(14)25-17/h4-7,13H,8-12H2,1-3H3,(H,20,21,23)
InChIKeyXDYQCKWORDYBCU-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 51349413) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID51349413
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Nc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(24)22-10-8-13(9-11-22)12-16(23)21-17-20-14-6-4-5-7-15(14)25-17/h4-7,13H,8-12H2,1-3H3,(H,20,21,23)
InChIKeyXDYQCKWORDYBCU-UHFFFAOYSA-N
XLogP3.80
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine
CID 5762132
N-methyl-1,3-benzoxazol-2-amine
CID 590605
2-(1,3-Benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
CID 664331
4-Benzoxazo-2-yl-1,4-diazabicyclo[3.2.2]nonane
CID 9794818
(2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11247716
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11294227
(2S)-3-cyclohexyl-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11305296
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide
CID 11316876
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11396148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate (CID 51349413) is tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)Nc2nc3ccccc3o2)CC1.
What is the InChIKey of tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is XDYQCKWORDYBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)26-18(24)22-10-8-13(9-11-22)12-16(23)21-17-20-14-6-4-5-7-15(14)25-17/h4-7,13H,8-12H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,3-benzoxazol-2-ylamino)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 51349413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).