tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate

C31H34N2O7 — CID 66990272

IUPACtert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N(C(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-17-15-24(16-18-32)39-25-13-14-26(27(34)20-25)28(35)33(30(37)38-4)23-12-8-11-22(19-23)21-9-6-5-7-10-21/h5-14,19-20,24,34H,15-18H2,1-4H3
InChIKeyUXMBINBJURIEFM-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 66990272) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID66990272
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Nametert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N(C(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-17-15-24(16-18-32)39-25-13-14-26(27(34)20-25)28(35)33(30(37)38-4)23-12-8-11-22(19-23)21-9-6-5-7-10-21/h5-14,19-20,24,34H,15-18H2,1-4H3
InChIKeyUXMBINBJURIEFM-UHFFFAOYSA-N
XLogP6.25
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate
CID 68968077
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 4-[4-[1,3-didiazo-3-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-2-oxopropyl]-3-methoxyphenoxy]piperidine-1-carboxylate
CID 54050193
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate (CID 66990272) is tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate is COC(=O)N(C(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is UXMBINBJURIEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-17-15-24(16-18-32)39-25-13-14-26(27(34)20-25)28(35)33(30(37)38-4)23-12-8-11-22(19-23)21-9-6-5-7-10-21/h5-14,19-20,24,34H,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 66990272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).