benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate

C27H25FN2O2 — CID 101075494

IUPACbenzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](F)[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C27H25FN2O2/c28-23-15-16-30(27(31)32-18-19-9-3-1-4-10-19)17-22(23)25-21-13-7-8-14-24(21)29-26(25)20-11-5-2-6-12-20/h1-14,22-23,29H,15-18H2/t22-,23-/m1/s1
InChIKeyAYWYUOOYWPCMKO-DHIUTWEWSA-N
MW428.51 g/mol
LogP6.30
Rot. Bonds4

About benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate

benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate (PubChem CID 101075494) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate
PubChem CID101075494
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Namebenzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](F)[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C27H25FN2O2/c28-23-15-16-30(27(31)32-18-19-9-3-1-4-10-19)17-22(23)25-21-13-7-8-14-24(21)29-26(25)20-11-5-2-6-12-20/h1-14,22-23,29H,15-18H2/t22-,23-/m1/s1
InChIKeyAYWYUOOYWPCMKO-DHIUTWEWSA-N
XLogP6.30
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate (CID 101075494) is benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](F)[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1.
What is the InChIKey of benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
The InChIKey is AYWYUOOYWPCMKO-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H25FN2O2/c28-23-15-16-30(27(31)32-18-19-9-3-1-4-10-19)17-22(23)25-21-13-7-8-14-24(21)29-26(25)20-11-5-2-6-12-20/h1-14,22-23,29H,15-18H2/t22-,23-/m1/s1.
What are the key properties of benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate?
benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 101075494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).