tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate

C25H30FNO5 — CID 175903800

IUPACtert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H30FNO5/c1-25(2,3)32-24(29)27-14-13-22(17-5-9-20(26)10-6-17)19(15-27)16-31-21-11-7-18(8-12-21)23(28)30-4/h5-12,19,22H,13-16H2,1-4H3/t19-,22-/m0/s1
InChIKeyNBFICPKKRWCWAQ-UGKGYDQZSA-N
MW443.52 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 175903800) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID175903800
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Nametert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H30FNO5/c1-25(2,3)32-24(29)27-14-13-22(17-5-9-20(26)10-6-17)19(15-27)16-31-21-11-7-18(8-12-21)23(28)30-4/h5-12,19,22H,13-16H2,1-4H3/t19-,22-/m0/s1
InChIKeyNBFICPKKRWCWAQ-UGKGYDQZSA-N
XLogP5.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate (CID 175903800) is tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate is COC(=O)c1ccc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is NBFICPKKRWCWAQ-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-25(2,3)32-24(29)27-14-13-22(17-5-9-20(26)10-6-17)19(15-27)16-31-21-11-7-18(8-12-21)23(28)30-4/h5-12,19,22H,13-16H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175903800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).