tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate

C22H33ClN2O3 — CID 126641893

IUPACtert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate
SMILESC[C@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H33ClN2O3/c1-16-14-25(20(15-27-16)13-17-5-7-18(23)8-6-17)19-9-11-24(12-10-19)21(26)28-22(2,3)4/h5-8,16,19-20H,9-15H2,1-4H3/t16-,20-/m0/s1
InChIKeyUVFPTRLPUJWIFS-JXFKEZNVSA-N
MW408.97 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate (PubChem CID 126641893) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate
PubChem CID126641893
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Nametert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate
SMILESC[C@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H33ClN2O3/c1-16-14-25(20(15-27-16)13-17-5-7-18(23)8-6-17)19-9-11-24(12-10-19)21(26)28-22(2,3)4/h5-8,16,19-20H,9-15H2,1-4H3/t16-,20-/m0/s1
InChIKeyUVFPTRLPUJWIFS-JXFKEZNVSA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate (CID 126641893) is tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate is C[C@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate?
The InChIKey is UVFPTRLPUJWIFS-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H33ClN2O3/c1-16-14-25(20(15-27-16)13-17-5-7-18(23)8-6-17)19-9-11-24(12-10-19)21(26)28-22(2,3)4/h5-8,16,19-20H,9-15H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate has a molecular weight of 408.97 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126641893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).