benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate

C27H27FN2O5 — CID 54284634

IUPACbenzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(Nc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C27H27FN2O5/c28-24-17-22(29-25(31)34-18-20-7-3-1-4-8-20)11-12-23(24)27(33)13-15-30(16-14-27)26(32)35-19-21-9-5-2-6-10-21/h1-12,17,33H,13-16,18-19H2,(H,29,31)
InChIKeyRTFSNRILUVYQMM-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.19
Rot. Bonds6

About benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate

benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 54284634) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID54284634
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Namebenzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(Nc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C27H27FN2O5/c28-24-17-22(29-25(31)34-18-20-7-3-1-4-8-20)11-12-23(24)27(33)13-15-30(16-14-27)26(32)35-19-21-9-5-2-6-10-21/h1-12,17,33H,13-16,18-19H2,(H,29,31)
InChIKeyRTFSNRILUVYQMM-UHFFFAOYSA-N
XLogP5.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 54284634) is benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate is O=C(Nc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is RTFSNRILUVYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c28-24-17-22(29-25(31)34-18-20-7-3-1-4-8-20)11-12-23(24)27(33)13-15-30(16-14-27)26(32)35-19-21-9-5-2-6-10-21/h1-12,17,33H,13-16,18-19H2,(H,29,31).
What are the key properties of benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate?
benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 54284634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).