tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate

C23H29N3O3 — CID 44765018

IUPACtert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccncc2)CC1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)26-15-11-19(12-16-26)21(27)25-20(17-7-5-4-6-8-17)18-9-13-24-14-10-18/h4-10,13-14,19-20H,11-12,15-16H2,1-3H3,(H,25,27)
InChIKeyKMMWWBQWGUAQEW-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 44765018) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
PubChem CID44765018
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nametert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccncc2)CC1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)26-15-11-19(12-16-26)21(27)25-20(17-7-5-4-6-8-17)18-9-13-24-14-10-18/h4-10,13-14,19-20H,11-12,15-16H2,1-3H3,(H,25,27)
InChIKeyKMMWWBQWGUAQEW-UHFFFAOYSA-N
XLogP3.93
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate
CID 156723335
tert-butyl 4-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 9150003
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
2-methyl-N-[(R)-phenyl(pyridin-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 125155588
tert-butyl 4-[[cyclopropyl-(4-methylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 24625912
(3R)-N-[(R)-phenyl(pyridin-4-yl)methyl]oxolane-3-carboxamide
CID 95271888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate (CID 44765018) is tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccncc2)CC1.
What is the InChIKey of tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is KMMWWBQWGUAQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)26-15-11-19(12-16-26)21(27)25-20(17-7-5-4-6-8-17)18-9-13-24-14-10-18/h4-10,13-14,19-20H,11-12,15-16H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 44765018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).