tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate

C30H32FNO4 — CID 86604453

IUPACtert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2cccc(C(=O)c3ccccc3)c2)C1
InChIInChI=1S/C30H32FNO4/c1-30(2,3)36-29(34)32-17-16-26(22-12-14-25(31)15-13-22)27(19-32)35-20-21-8-7-11-24(18-21)28(33)23-9-5-4-6-10-23/h4-15,18,26-27H,16-17,19-20H2,1-3H3
InChIKeySURUEBSBPPAMTD-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.37
Rot. Bonds6

About tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 86604453) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID86604453
Molecular FormulaC30H32FNO4
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Nametert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2cccc(C(=O)c3ccccc3)c2)C1
InChIInChI=1S/C30H32FNO4/c1-30(2,3)36-29(34)32-17-16-26(22-12-14-25(31)15-13-22)27(19-32)35-20-21-8-7-11-24(18-21)28(33)23-9-5-4-6-10-23/h4-15,18,26-27H,16-17,19-20H2,1-3H3
InChIKeySURUEBSBPPAMTD-UHFFFAOYSA-N
XLogP6.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 22128638
tert-butyl 4-(furan-3-yl)-3-phenylmethoxypiperidine-1-carboxylate
CID 69225070
[3-[[4-(4-fluorophenyl)piperidin-3-yl]oxymethyl]phenyl]-phenylmethanone
CID 22127779
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
CID 174445548
CID 174445548

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 86604453) is tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2cccc(C(=O)c3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is SURUEBSBPPAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-30(2,3)36-29(34)32-17-16-26(22-12-14-25(31)15-13-22)27(19-32)35-20-21-8-7-11-24(18-21)28(33)23-9-5-4-6-10-23/h4-15,18,26-27H,16-17,19-20H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 86604453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).