tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate

C16H23BrFNO3 — CID 146655252

IUPACtert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H](CO)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H23BrFNO3/c1-16(2,3)22-15(21)19-7-6-11(10-20)8-12-9-13(17)4-5-14(12)18/h4-5,9,11,20H,6-8,10H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyBTOCBDBPQNMFHR-LLVKDONJSA-N
MW376.27 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate

tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate (PubChem CID 146655252) has the molecular formula C16H23BrFNO3 and a molecular weight of 376.27 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate
PubChem CID146655252
Molecular FormulaC16H23BrFNO3
Molecular Weight376.27 g/mol
Exact Mass375.08
IUPAC Nametert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H](CO)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H23BrFNO3/c1-16(2,3)22-15(21)19-7-6-11(10-20)8-12-9-13(17)4-5-14(12)18/h4-5,9,11,20H,6-8,10H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyBTOCBDBPQNMFHR-LLVKDONJSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate (CID 146655252) is tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H](CO)Cc1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate?
The InChIKey is BTOCBDBPQNMFHR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23BrFNO3/c1-16(2,3)22-15(21)19-7-6-11(10-20)8-12-9-13(17)4-5-14(12)18/h4-5,9,11,20H,6-8,10H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate?
tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate has a molecular weight of 376.27 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[(5-bromo-2-fluorophenyl)methyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 146655252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).