tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate

C15H19BrFNO4 — CID 142806560

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)O[C@@H](CCF)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrFNO4/c1-15(2,3)22-14(20)18-13(19)21-12(8-9-17)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,19,20)/t12-/m0/s1
InChIKeyQZVNTAPJONPEFO-LBPRGKRZSA-N
MW376.22 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate

tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate (PubChem CID 142806560) has the molecular formula C15H19BrFNO4 and a molecular weight of 376.22 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate
PubChem CID142806560
Molecular FormulaC15H19BrFNO4
Molecular Weight376.22 g/mol
Exact Mass375.05
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)O[C@@H](CCF)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrFNO4/c1-15(2,3)22-14(20)18-13(19)21-12(8-9-17)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,19,20)/t12-/m0/s1
InChIKeyQZVNTAPJONPEFO-LBPRGKRZSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dioxolane-4-methanol, 2-(p-bromophenyl)-2-methyl-, carbamate
CID 37283
Benzyl alcohol, p-bromo-alpha-(2-(dimethylamino)ethyl)-, carbamate (ester)
CID 13103191
(3-Bromophenyl)methyl carbamate
CID 69381791
1-(4-bromophenyl)ethyl N-butylcarbamate
CID 138975401
[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate
CID 139184435
2-(5-Bromo-2-fluorophenyl)propan-2-yl carbamate
CID 68327814
2-(3-Bromo-4-fluorophenyl)propan-2-yl carbamate
CID 68328147
[1-(3-Bromo-2-fluorophenyl)-2-fluoroethyl] carbamate
CID 117820159
[3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate
CID 140868392
1-(2-Bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate
CID 142789343
tert-butyl N-[2-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]propan-2-yl]carbamate
CID 142806546
[(1S)-1-(4-bromophenyl)-3-fluoropropyl] carbamate
CID 142806697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate (CID 142806560) is tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate is CC(C)(C)OC(=O)NC(=O)O[C@@H](CCF)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate?
The InChIKey is QZVNTAPJONPEFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrFNO4/c1-15(2,3)22-14(20)18-13(19)21-12(8-9-17)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate?
tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate has a molecular weight of 376.22 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate is sourced from PubChem (CID 142806560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).