tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate

C22H32BrFN2O3 — CID 155765943

IUPACtert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@H](CF)OC[C@@H]2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H32BrFN2O3/c1-22(2,3)29-21(27)25-10-8-18(9-11-25)26-14-20(13-24)28-15-19(26)12-16-4-6-17(23)7-5-16/h4-7,18-20H,8-15H2,1-3H3/t19-,20-/m0/s1
InChIKeySJXFVZWWMCFURL-PMACEKPBSA-N
MW471.41 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate (PubChem CID 155765943) has the molecular formula C22H32BrFN2O3 and a molecular weight of 471.41 g/mol. Its IUPAC name is tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate
PubChem CID155765943
Molecular FormulaC22H32BrFN2O3
Molecular Weight471.41 g/mol
Exact Mass470.16
IUPAC Nametert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@H](CF)OC[C@@H]2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H32BrFN2O3/c1-22(2,3)29-21(27)25-10-8-18(9-11-25)26-14-20(13-24)28-15-19(26)12-16-4-6-17(23)7-5-16/h4-7,18-20H,8-15H2,1-3H3/t19-,20-/m0/s1
InChIKeySJXFVZWWMCFURL-PMACEKPBSA-N
XLogP4.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate (CID 155765943) is tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C[C@H](CF)OC[C@@H]2Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate?
The InChIKey is SJXFVZWWMCFURL-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32BrFN2O3/c1-22(2,3)29-21(27)25-10-8-18(9-11-25)26-14-20(13-24)28-15-19(26)12-16-4-6-17(23)7-5-16/h4-7,18-20H,8-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate has a molecular weight of 471.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155765943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).