tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate

C31H35N3O6 — CID 175160801

IUPACtert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(-c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)cc1
InChIInChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-17-14-21(15-18-34)20-39-26-11-7-22(8-12-26)27-19-24(13-16-32-27)28(35)33-25-9-5-23(6-10-25)29(36)38-4/h5-13,16,19,21H,14-15,17-18,20H2,1-4H3,(H,33,35)
InChIKeyXYTYIVATECSEJV-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.81
Rot. Bonds7

About tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 175160801) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID175160801
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Nametert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(-c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)cc1
InChIInChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-17-14-21(15-18-34)20-39-26-11-7-22(8-12-26)27-19-24(13-16-32-27)28(35)33-25-9-5-23(6-10-25)29(36)38-4/h5-13,16,19,21H,14-15,17-18,20H2,1-4H3,(H,33,35)
InChIKeyXYTYIVATECSEJV-UHFFFAOYSA-N
XLogP5.81
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 169079163
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate (CID 175160801) is tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate is COC(=O)c1ccc(NC(=O)c2ccnc(-c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is XYTYIVATECSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-17-14-21(15-18-34)20-39-26-11-7-22(8-12-26)27-19-24(13-16-32-27)28(35)33-25-9-5-23(6-10-25)29(36)38-4/h5-13,16,19,21H,14-15,17-18,20H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175160801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).