tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate

C23H31FN4O5 — CID 87369570

IUPACtert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C23H31FN4O5/c1-14-11-28(12-15(2)31-14)19-16(13-29)10-17-20(18(19)24)33-25-21(17)26-6-8-27(9-7-26)22(30)32-23(3,4)5/h10,13-15H,6-9,11-12H2,1-5H3/t14-,15+
InChIKeyXIEWTMALQYCYJG-GASCZTMLSA-N
MW462.52 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate (PubChem CID 87369570) has the molecular formula C23H31FN4O5 and a molecular weight of 462.52 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate
PubChem CID87369570
Molecular FormulaC23H31FN4O5
Molecular Weight462.52 g/mol
Exact Mass462.23
IUPAC Nametert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2c(C=O)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C23H31FN4O5/c1-14-11-28(12-15(2)31-14)19-16(13-29)10-17-20(18(19)24)33-25-21(17)26-6-8-27(9-7-26)22(30)32-23(3,4)5/h10,13-15H,6-9,11-12H2,1-5H3/t14-,15+
InChIKeyXIEWTMALQYCYJG-GASCZTMLSA-N
XLogP3.45
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate (CID 87369570) is tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2c(C=O)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate?
The InChIKey is XIEWTMALQYCYJG-GASCZTMLSA-N. The full InChI is InChI=1S/C23H31FN4O5/c1-14-11-28(12-15(2)31-14)19-16(13-29)10-17-20(18(19)24)33-25-21(17)26-6-8-27(9-7-26)22(30)32-23(3,4)5/h10,13-15H,6-9,11-12H2,1-5H3/t14-,15+.
What are the key properties of tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87369570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).