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

C28H37FN2O4 — CID 68692168

IUPACtert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(=O)NCCOC(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H37FN2O4/c1-19-9-6-10-21(17-19)25-23(12-7-13-24(25)29)26(34-16-14-30-20(2)32)22-11-8-15-31(18-22)27(33)35-28(3,4)5/h6-7,9-10,12-13,17,22,26H,8,11,14-16,18H2,1-5H3,(H,30,32)
InChIKeyHZEZSAUBYAUIIT-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.64
Rot. Bonds7

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

tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 68692168) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID68692168
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(=O)NCCOC(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H37FN2O4/c1-19-9-6-10-21(17-19)25-23(12-7-13-24(25)29)26(34-16-14-30-20(2)32)22-11-8-15-31(18-22)27(33)35-28(3,4)5/h6-7,9-10,12-13,17,22,26H,8,11,14-16,18H2,1-5H3,(H,30,32)
InChIKeyHZEZSAUBYAUIIT-UHFFFAOYSA-N
XLogP5.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide
CID 24805004
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate
CID 76641334
tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 68712529
tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate
CID 143487009
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate (CID 68692168) is tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate is CC(=O)NCCOC(c1cccc(F)c1-c1cccc(C)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is HZEZSAUBYAUIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-19-9-6-10-21(17-19)25-23(12-7-13-24(25)29)26(34-16-14-30-20(2)32)22-11-8-15-31(18-22)27(33)35-28(3,4)5/h6-7,9-10,12-13,17,22,26H,8,11,14-16,18H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 484.61 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68692168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).