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Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate

C21H31FN2O3 — CID 156630580

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C2CC(c3ccc(F)cc3)CC2O)C1
InChIInChI=1S/C21H31FN2O3/c1-21(2,3)27-20(26)23-17-5-4-10-24(13-17)18-11-15(12-19(18)25)14-6-8-16(22)9-7-14/h6-9,15,17-19,25H,4-5,10-13H2,1-3H3,(H,23,26)/t15?,17-,18?,19?/m1/s1
InChIKeyCCMIIWVSRJUQIA-AGRCYTFUSA-N
MW378.49 g/mol
LogP3.42
Rot. Bonds3

About Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate

Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate (PubChem CID 156630580) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate
PubChem CID156630580
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Nametert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C2CC(c3ccc(F)cc3)CC2O)C1
InChIInChI=1S/C21H31FN2O3/c1-21(2,3)27-20(26)23-17-5-4-10-24(13-17)18-11-15(12-19(18)25)14-6-8-16(22)9-7-14/h6-9,15,17-19,25H,4-5,10-13H2,1-3H3,(H,23,26)/t15?,17-,18?,19?/m1/s1
InChIKeyCCMIIWVSRJUQIA-AGRCYTFUSA-N
XLogP3.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate (CID 156630580) is tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C2CC(c3ccc(F)cc3)CC2O)C1.
What is the InChIKey of Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate?
The InChIKey is CCMIIWVSRJUQIA-AGRCYTFUSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-21(2,3)27-20(26)23-17-5-4-10-24(13-17)18-11-15(12-19(18)25)14-6-8-16(22)9-7-14/h6-9,15,17-19,25H,4-5,10-13H2,1-3H3,(H,23,26)/t15?,17-,18?,19?/m1/s1.
What are the key properties of Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate?
Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate has a molecular weight of 378.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 156630580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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