tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate

C17H25ClFNO3 — CID 106508438

IUPACtert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C17H25ClFNO3/c1-5-17(11-21,10-20-15(22)23-16(2,3)4)9-12-8-13(18)6-7-14(12)19/h6-8,21H,5,9-11H2,1-4H3,(H,20,22)
InChIKeyXTQWBZJGZGVBBR-UHFFFAOYSA-N
MW345.84 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate

tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate (PubChem CID 106508438) has the molecular formula C17H25ClFNO3 and a molecular weight of 345.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
PubChem CID106508438
Molecular FormulaC17H25ClFNO3
Molecular Weight345.84 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C17H25ClFNO3/c1-5-17(11-21,10-20-15(22)23-16(2,3)4)9-12-8-13(18)6-7-14(12)19/h6-8,21H,5,9-11H2,1-4H3,(H,20,22)
InChIKeyXTQWBZJGZGVBBR-UHFFFAOYSA-N
XLogP3.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate (CID 106508438) is tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate is CCC(CO)(CNC(=O)OC(C)(C)C)Cc1cc(Cl)ccc1F.
What is the InChIKey of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The InChIKey is XTQWBZJGZGVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO3/c1-5-17(11-21,10-20-15(22)23-16(2,3)4)9-12-8-13(18)6-7-14(12)19/h6-8,21H,5,9-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate has a molecular weight of 345.84 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butyl]carbamate is sourced from PubChem (CID 106508438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).