tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate

C21H28F2N2O3 — CID 163860973

IUPACtert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN([C@@H]2C[C@H](c3ccc(F)cc3)CC2=O)C1
InChIInChI=1S/C21H28F2N2O3/c1-21(2,3)28-20(27)24-17-10-16(23)11-25(12-17)18-8-14(9-19(18)26)13-4-6-15(22)7-5-13/h4-7,14,16-18H,8-12H2,1-3H3,(H,24,27)/t14-,16+,17+,18+/m0/s1
InChIKeyPCMGJVJOGZMMIG-DZOHQFGASA-N
MW394.46 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate (PubChem CID 163860973) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate
PubChem CID163860973
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Nametert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN([C@@H]2C[C@H](c3ccc(F)cc3)CC2=O)C1
InChIInChI=1S/C21H28F2N2O3/c1-21(2,3)28-20(27)24-17-10-16(23)11-25(12-17)18-8-14(9-19(18)26)13-4-6-15(22)7-5-13/h4-7,14,16-18H,8-12H2,1-3H3,(H,24,27)/t14-,16+,17+,18+/m0/s1
InChIKeyPCMGJVJOGZMMIG-DZOHQFGASA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-(4-fluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 112544288
tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate
CID 156630580
tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
CID 112544389
tert-butyl N-[(3S)-5-fluoropiperidin-3-yl]carbamate
CID 129241023
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-(1-acetyl-5-phenylpiperidin-3-yl)carbamate
CID 112544487
tert-butyl N-[1-[[3-(4-fluorophenyl)cyclobutyl]amino]propan-2-yl]carbamate
CID 107247467
methyl 4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]benzoate
CID 170979091
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate (CID 163860973) is tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN([C@@H]2C[C@H](c3ccc(F)cc3)CC2=O)C1.
What is the InChIKey of tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate?
The InChIKey is PCMGJVJOGZMMIG-DZOHQFGASA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-21(2,3)28-20(27)24-17-10-16(23)11-25(12-17)18-8-14(9-19(18)26)13-4-6-15(22)7-5-13/h4-7,14,16-18H,8-12H2,1-3H3,(H,24,27)/t14-,16+,17+,18+/m0/s1.
What are the key properties of tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate has a molecular weight of 394.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 163860973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).