tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate

C32H45FN2O2 — CID 22982671

IUPACtert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H45FN2O2/c1-32(2,3)37-31(36)34(4)29-21-27(30(22-29)26-11-6-5-7-12-26)23-35-19-17-25(18-20-35)10-8-9-24-13-15-28(33)16-14-24/h5-7,11-16,25,27,29-30H,8-10,17-23H2,1-4H3/t27-,29-,30-/m1/s1
InChIKeyLQRGYHLNNWZIEI-MJLPRTPSSA-N
MW508.72 g/mol
LogP7.29
Rot. Bonds8

About tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate

tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate (PubChem CID 22982671) has the molecular formula C32H45FN2O2 and a molecular weight of 508.72 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate
PubChem CID22982671
Molecular FormulaC32H45FN2O2
Molecular Weight508.72 g/mol
Exact Mass508.35
IUPAC Nametert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H45FN2O2/c1-32(2,3)37-31(36)34(4)29-21-27(30(22-29)26-11-6-5-7-12-26)23-35-19-17-25(18-20-35)10-8-9-24-13-15-28(33)16-14-24/h5-7,11-16,25,27,29-30H,8-10,17-23H2,1-4H3/t27-,29-,30-/m1/s1
InChIKeyLQRGYHLNNWZIEI-MJLPRTPSSA-N
XLogP7.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate (CID 22982671) is tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate?
The InChIKey is LQRGYHLNNWZIEI-MJLPRTPSSA-N. The full InChI is InChI=1S/C32H45FN2O2/c1-32(2,3)37-31(36)34(4)29-21-27(30(22-29)26-11-6-5-7-12-26)23-35-19-17-25(18-20-35)10-8-9-24-13-15-28(33)16-14-24/h5-7,11-16,25,27,29-30H,8-10,17-23H2,1-4H3/t27-,29-,30-/m1/s1.
What are the key properties of tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate?
tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate has a molecular weight of 508.72 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate is sourced from PubChem (CID 22982671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).