tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate

C20H29FN2O4 — CID 121301860

IUPACtert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate
SMILESCOc1cc(N)c(F)cc1C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29FN2O4/c1-20(2,3)27-19(25)23-9-7-13(8-10-23)5-6-17(24)14-11-15(21)16(22)12-18(14)26-4/h11-13H,5-10,22H2,1-4H3
InChIKeyBFVXYHVMZDQISK-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 121301860) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate
PubChem CID121301860
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate
SMILESCOc1cc(N)c(F)cc1C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29FN2O4/c1-20(2,3)27-19(25)23-9-7-13(8-10-23)5-6-17(24)14-11-15(21)16(22)12-18(14)26-4/h11-13H,5-10,22H2,1-4H3
InChIKeyBFVXYHVMZDQISK-UHFFFAOYSA-N
XLogP4.03
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate (CID 121301860) is tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate is COc1cc(N)c(F)cc1C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is BFVXYHVMZDQISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-20(2,3)27-19(25)23-9-7-13(8-10-23)5-6-17(24)14-11-15(21)16(22)12-18(14)26-4/h11-13H,5-10,22H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 121301860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).