1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C21H28FNO4 — CID 59577009

IUPAC1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CCN(C(=O)C2(C(=O)O)CC2)CC1
InChIInChI=1S/C21H28FNO4/c1-20(2,3)16-12-15(22)4-5-17(16)27-13-14-6-10-23(11-7-14)18(24)21(8-9-21)19(25)26/h4-5,12,14H,6-11,13H2,1-3H3,(H,25,26)
InChIKeyXNCUCPIHQTYKQP-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.61
Rot. Bonds5

About 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 59577009) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID59577009
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CCN(C(=O)C2(C(=O)O)CC2)CC1
InChIInChI=1S/C21H28FNO4/c1-20(2,3)16-12-15(22)4-5-17(16)27-13-14-6-10-23(11-7-14)18(24)21(8-9-21)19(25)26/h4-5,12,14H,6-11,13H2,1-3H3,(H,25,26)
InChIKeyXNCUCPIHQTYKQP-UHFFFAOYSA-N
XLogP3.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 59577009) is 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC(C)(C)c1cc(F)ccc1OCC1CCN(C(=O)C2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is XNCUCPIHQTYKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-20(2,3)16-12-15(22)4-5-17(16)27-13-14-6-10-23(11-7-14)18(24)21(8-9-21)19(25)26/h4-5,12,14H,6-11,13H2,1-3H3,(H,25,26).
What are the key properties of 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 377.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59577009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).