tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate

C17H25BrFNO3 — CID 142806546

IUPACtert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)O[C@@H](CCF)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrFNO3/c1-16(2,3)23-15(21)20-17(4,5)22-14(10-11-19)12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,20,21)/t14-/m0/s1
InChIKeyJBVGQLOELWNVEO-AWEZNQCLSA-N
MW390.29 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate

tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate (PubChem CID 142806546) has the molecular formula C17H25BrFNO3 and a molecular weight of 390.29 g/mol. Its IUPAC name is tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate
PubChem CID142806546
Molecular FormulaC17H25BrFNO3
Molecular Weight390.29 g/mol
Exact Mass389.10
IUPAC Nametert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)O[C@@H](CCF)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrFNO3/c1-16(2,3)23-15(21)20-17(4,5)22-14(10-11-19)12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,20,21)/t14-/m0/s1
InChIKeyJBVGQLOELWNVEO-AWEZNQCLSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate (CID 142806546) is tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)O[C@@H](CCF)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate?
The InChIKey is JBVGQLOELWNVEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25BrFNO3/c1-16(2,3)23-15(21)20-17(4,5)22-14(10-11-19)12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,20,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate?
tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate has a molecular weight of 390.29 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate is sourced from PubChem (CID 142806546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).