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

C31H43FN2O2 — CID 22982660

IUPACtert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H43FN2O2/c1-31(2,3)36-30(35)33-28-20-26(29(21-28)25-10-5-4-6-11-25)22-34-18-16-24(17-19-34)9-7-8-23-12-14-27(32)15-13-23/h4-6,10-15,24,26,28-29H,7-9,16-22H2,1-3H3,(H,33,35)/t26-,28+,29-/m1/s1
InChIKeyFXPRUDCBADOLFJ-XNFLFYSQSA-N
MW494.70 g/mol
LogP6.95
Rot. Bonds8

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

tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate (PubChem CID 22982660) has the molecular formula C31H43FN2O2 and a molecular weight of 494.70 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate
PubChem CID22982660
Molecular FormulaC31H43FN2O2
Molecular Weight494.70 g/mol
Exact Mass494.33
IUPAC Nametert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H43FN2O2/c1-31(2,3)36-30(35)33-28-20-26(29(21-28)25-10-5-4-6-11-25)22-34-18-16-24(17-19-34)9-7-8-23-12-14-27(32)15-13-23/h4-6,10-15,24,26,28-29H,7-9,16-22H2,1-3H3,(H,33,35)/t26-,28+,29-/m1/s1
InChIKeyFXPRUDCBADOLFJ-XNFLFYSQSA-N
XLogP6.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate with MolForge

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Related Compounds

(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
tert-butyl N-[5-[[1-(2-phenylethyl)piperidin-4-yl]amino]pentyl]carbamate
CID 53320210
tert-butyl N-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]propyl]carbamate
CID 53321313
tert-butyl N-[4-[[1-(2-phenylethyl)piperidin-4-yl]amino]butyl]carbamate
CID 53323968
tert-butyl N-[1-(3-cyano-3,3-diphenylpropyl)piperidin-4-yl]carbamate
CID 71455851
tert-Butyl ((4-(2-fluorophenyl)piperidin-4-yl)methyl)carbamate
CID 86276729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate (CID 22982660) is tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate?
The InChIKey is FXPRUDCBADOLFJ-XNFLFYSQSA-N. The full InChI is InChI=1S/C31H43FN2O2/c1-31(2,3)36-30(35)33-28-20-26(29(21-28)25-10-5-4-6-11-25)22-34-18-16-24(17-19-34)9-7-8-23-12-14-27(32)15-13-23/h4-6,10-15,24,26,28-29H,7-9,16-22H2,1-3H3,(H,33,35)/t26-,28+,29-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate?
tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate has a molecular weight of 494.70 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]carbamate is sourced from PubChem (CID 22982660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).