tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate

C20H25ClFN3O4 — CID 86709080

IUPACtert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCOCC1COc1ccc(-n2cc(Cl)cn2)cc1F
InChIInChI=1S/C20H25ClFN3O4/c1-20(2,3)29-19(26)24-17-6-7-27-11-13(17)12-28-18-5-4-15(8-16(18)22)25-10-14(21)9-23-25/h4-5,8-10,13,17H,6-7,11-12H2,1-3H3,(H,24,26)
InChIKeyQWRPCKZXRNYQDQ-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate

tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate (PubChem CID 86709080) has the molecular formula C20H25ClFN3O4 and a molecular weight of 425.89 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate
PubChem CID86709080
Molecular FormulaC20H25ClFN3O4
Molecular Weight425.89 g/mol
Exact Mass425.15
IUPAC Nametert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCOCC1COc1ccc(-n2cc(Cl)cn2)cc1F
InChIInChI=1S/C20H25ClFN3O4/c1-20(2,3)29-19(26)24-17-6-7-27-11-13(17)12-28-18-5-4-15(8-16(18)22)25-10-14(21)9-23-25/h4-5,8-10,13,17H,6-7,11-12H2,1-3H3,(H,24,26)
InChIKeyQWRPCKZXRNYQDQ-UHFFFAOYSA-N
XLogP3.97
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate (CID 86709080) is tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCOCC1COc1ccc(-n2cc(Cl)cn2)cc1F.
What is the InChIKey of tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate?
The InChIKey is QWRPCKZXRNYQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O4/c1-20(2,3)29-19(26)24-17-6-7-27-11-13(17)12-28-18-5-4-15(8-16(18)22)25-10-14(21)9-23-25/h4-5,8-10,13,17H,6-7,11-12H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate?
tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate has a molecular weight of 425.89 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate is sourced from PubChem (CID 86709080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).