tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate

C21H32FNO4 — CID 59382867

IUPACtert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate
SMILESCOCCCOC(c1ccccc1F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32FNO4/c1-21(2,3)27-20(24)23-12-7-9-16(15-23)19(26-14-8-13-25-4)17-10-5-6-11-18(17)22/h5-6,10-11,16,19H,7-9,12-15H2,1-4H3
InChIKeyMOVYCXUIXAKAFZ-UHFFFAOYSA-N
MW381.49 g/mol
LogP4.57
Rot. Bonds7

About tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate (PubChem CID 59382867) has the molecular formula C21H32FNO4 and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate
PubChem CID59382867
Molecular FormulaC21H32FNO4
Molecular Weight381.49 g/mol
Exact Mass381.23
IUPAC Nametert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate
SMILESCOCCCOC(c1ccccc1F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32FNO4/c1-21(2,3)27-20(24)23-12-7-9-16(15-23)19(26-14-8-13-25-4)17-10-5-6-11-18(17)22/h5-6,10-11,16,19H,7-9,12-15H2,1-4H3
InChIKeyMOVYCXUIXAKAFZ-UHFFFAOYSA-N
XLogP4.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate (CID 59382867) is tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate is COCCCOC(c1ccccc1F)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate?
The InChIKey is MOVYCXUIXAKAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO4/c1-21(2,3)27-20(24)23-12-7-9-16(15-23)19(26-14-8-13-25-4)17-10-5-6-11-18(17)22/h5-6,10-11,16,19H,7-9,12-15H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59382867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).