tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate

C24H35N3O5 — CID 86658708

IUPACtert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate
SMILESC[C@@H](COC1CCN(c2nc3ccc(OC4CCC4)cc3o2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-16(25-23(28)32-24(2,3)4)15-29-17-10-12-27(13-11-17)22-26-20-9-8-19(14-21(20)31-22)30-18-6-5-7-18/h8-9,14,16-18H,5-7,10-13,15H2,1-4H3,(H,25,28)/t16-/m0/s1
InChIKeyXYFMOBUNQFIJFZ-INIZCTEOSA-N
MW445.56 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate (PubChem CID 86658708) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate
PubChem CID86658708
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate
SMILESC[C@@H](COC1CCN(c2nc3ccc(OC4CCC4)cc3o2)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-16(25-23(28)32-24(2,3)4)15-29-17-10-12-27(13-11-17)22-26-20-9-8-19(14-21(20)31-22)30-18-6-5-7-18/h8-9,14,16-18H,5-7,10-13,15H2,1-4H3,(H,25,28)/t16-/m0/s1
InChIKeyXYFMOBUNQFIJFZ-INIZCTEOSA-N
XLogP4.66
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate (CID 86658708) is tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate is C[C@@H](COC1CCN(c2nc3ccc(OC4CCC4)cc3o2)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate?
The InChIKey is XYFMOBUNQFIJFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-16(25-23(28)32-24(2,3)4)15-29-17-10-12-27(13-11-17)22-26-20-9-8-19(14-21(20)31-22)30-18-6-5-7-18/h8-9,14,16-18H,5-7,10-13,15H2,1-4H3,(H,25,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 86658708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).