tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate

C26H34FNO4 — CID 59598473

IUPACtert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2c(F)cccc2C(OCCO)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H34FNO4/c1-18-8-5-9-19(16-18)23-21(11-6-12-22(23)27)24(31-15-14-29)20-10-7-13-28(17-20)25(30)32-26(2,3)4/h5-6,8-9,11-12,16,20,24,29H,7,10,13-15,17H2,1-4H3/t20-,24?/m1/s1
InChIKeyADSYWDPTQWOUPC-CGHJUBPDSA-N
MW443.56 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (PubChem CID 59598473) has the molecular formula C26H34FNO4 and a molecular weight of 443.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
PubChem CID59598473
Molecular FormulaC26H34FNO4
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Nametert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2c(F)cccc2C(OCCO)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H34FNO4/c1-18-8-5-9-19(16-18)23-21(11-6-12-22(23)27)24(31-15-14-29)20-10-7-13-28(17-20)25(30)32-26(2,3)4/h5-6,8-9,11-12,16,20,24,29H,7,10,13-15,17H2,1-4H3/t20-,24?/m1/s1
InChIKeyADSYWDPTQWOUPC-CGHJUBPDSA-N
XLogP5.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (CID 59598473) is tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is Cc1cccc(-c2c(F)cccc2C(OCCO)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is ADSYWDPTQWOUPC-CGHJUBPDSA-N. The full InChI is InChI=1S/C26H34FNO4/c1-18-8-5-9-19(16-18)23-21(11-6-12-22(23)27)24(31-15-14-29)20-10-7-13-28(17-20)25(30)32-26(2,3)4/h5-6,8-9,11-12,16,20,24,29H,7,10,13-15,17H2,1-4H3/t20-,24?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 443.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59598473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).