tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate

C23H36N3O4+ — CID 9150003

IUPACtert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-22(28)26-11-9-19(10-12-26)21(27)24-20(18-7-5-4-6-8-18)17-25-13-15-29-16-14-25/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyYPWSUZHTKBSRLF-FQEVSTJZSA-O
MW418.56 g/mol
LogP1.41
Rot. Bonds5

About tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 9150003) has the molecular formula C23H36N3O4+ and a molecular weight of 418.56 g/mol. Its IUPAC name is tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID9150003
Molecular FormulaC23H36N3O4+
Molecular Weight418.56 g/mol
Exact Mass418.27
IUPAC Nametert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-22(28)26-11-9-19(10-12-26)21(27)24-20(18-7-5-4-6-8-18)17-25-13-15-29-16-14-25/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyYPWSUZHTKBSRLF-FQEVSTJZSA-O
XLogP1.41
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 9150146
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
tert-butyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]piperidine-1-carboxylate
CID 9155664
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-[1-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 46612716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate (CID 9150003) is tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YPWSUZHTKBSRLF-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H35N3O4/c1-23(2,3)30-22(28)26-11-9-19(10-12-26)21(27)24-20(18-7-5-4-6-8-18)17-25-13-15-29-16-14-25/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 9150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).