tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate

C27H33FN2O5 — CID 145270498

IUPACtert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(OCCF)cc2)C(COc2ccc3c(c2)C(=O)NC3)C1
InChIInChI=1S/C27H33FN2O5/c1-27(2,3)35-26(32)30-12-10-23(18-4-7-21(8-5-18)33-13-11-28)20(16-30)17-34-22-9-6-19-15-29-25(31)24(19)14-22/h4-9,14,20,23H,10-13,15-17H2,1-3H3,(H,29,31)/t20?,23-/m0/s1
InChIKeyMUJHYSDWRRKEQC-AKRCKQFNSA-N
MW484.57 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 145270498) has the molecular formula C27H33FN2O5 and a molecular weight of 484.57 g/mol. Its IUPAC name is tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID145270498
Molecular FormulaC27H33FN2O5
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Nametert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(OCCF)cc2)C(COc2ccc3c(c2)C(=O)NC3)C1
InChIInChI=1S/C27H33FN2O5/c1-27(2,3)35-26(32)30-12-10-23(18-4-7-21(8-5-18)33-13-11-28)20(16-30)17-34-22-9-6-19-15-29-25(31)24(19)14-22/h4-9,14,20,23H,10-13,15-17H2,1-3H3,(H,29,31)/t20?,23-/m0/s1
InChIKeyMUJHYSDWRRKEQC-AKRCKQFNSA-N
XLogP4.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate (CID 145270498) is tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(OCCF)cc2)C(COc2ccc3c(c2)C(=O)NC3)C1.
What is the InChIKey of tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is MUJHYSDWRRKEQC-AKRCKQFNSA-N. The full InChI is InChI=1S/C27H33FN2O5/c1-27(2,3)35-26(32)30-12-10-23(18-4-7-21(8-5-18)33-13-11-28)20(16-30)17-34-22-9-6-19-15-29-25(31)24(19)14-22/h4-9,14,20,23H,10-13,15-17H2,1-3H3,(H,29,31)/t20?,23-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[4-(2-fluoroethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 145270498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).