tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate

C31H35FN2O5 — CID 71106345

IUPACtert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(F)ccc2NC(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H35FN2O5/c1-21-18-23(10-13-28(21)37-20-22-8-6-5-7-9-22)26-19-24(32)11-12-27(26)33-29(35)38-25-14-16-34(17-15-25)30(36)39-31(2,3)4/h5-13,18-19,25H,14-17,20H2,1-4H3,(H,33,35)
InChIKeyYZYSQTXAQGKRSE-UHFFFAOYSA-N
MW534.63 g/mol
LogP7.33
Rot. Bonds6

About tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate

tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate (PubChem CID 71106345) has the molecular formula C31H35FN2O5 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate
PubChem CID71106345
Molecular FormulaC31H35FN2O5
Molecular Weight534.63 g/mol
Exact Mass534.25
IUPAC Nametert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(F)ccc2NC(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H35FN2O5/c1-21-18-23(10-13-28(21)37-20-22-8-6-5-7-9-22)26-19-24(32)11-12-27(26)33-29(35)38-25-14-16-34(17-15-25)30(36)39-31(2,3)4/h5-13,18-19,25H,14-17,20H2,1-4H3,(H,33,35)
InChIKeyYZYSQTXAQGKRSE-UHFFFAOYSA-N
XLogP7.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate (CID 71106345) is tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate is Cc1cc(-c2cc(F)ccc2NC(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate?
The InChIKey is YZYSQTXAQGKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O5/c1-21-18-23(10-13-28(21)37-20-22-8-6-5-7-9-22)26-19-24(32)11-12-27(26)33-29(35)38-25-14-16-34(17-15-25)30(36)39-31(2,3)4/h5-13,18-19,25H,14-17,20H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate?
tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-fluoro-2-(3-methyl-4-phenylmethoxyphenyl)phenyl]carbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 71106345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).