tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate

C29H37N3O5 — CID 23641180

IUPACtert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H37N3O5/c1-28(2,3)36-27(34)32-16-14-29(15-17-32,26(33)30-20-21-10-12-23(35-4)13-11-21)19-24-18-25(31-37-24)22-8-6-5-7-9-22/h5-13,24H,14-20H2,1-4H3,(H,30,33)
InChIKeyKQXHOIHZBBSNHT-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate (PubChem CID 23641180) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
PubChem CID23641180
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H37N3O5/c1-28(2,3)36-27(34)32-16-14-29(15-17-32,26(33)30-20-21-10-12-23(35-4)13-11-21)19-24-18-25(31-37-24)22-8-6-5-7-9-22/h5-13,24H,14-20H2,1-4H3,(H,30,33)
InChIKeyKQXHOIHZBBSNHT-UHFFFAOYSA-N
XLogP4.91
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3238182
N-(4-methoxybenzyl)-3-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3236601
Tert-butyl 4-(benzylcarbamoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
CID 25102400
N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641186
N-(4-methoxybenzyl)-3-(3-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3236325
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3237831
N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641184
1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641185
1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23723319
1-(3-hydroxybenzoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 24747818
1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 24747903
1-(cyclopentanecarbonyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 24790416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate (CID 23641180) is tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate is COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
The InChIKey is KQXHOIHZBBSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-28(2,3)36-27(34)32-16-14-29(15-17-32,26(33)30-20-21-10-12-23(35-4)13-11-21)19-24-18-25(31-37-24)22-8-6-5-7-9-22/h5-13,24H,14-20H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23641180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).