tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate

C15H21BrClNO4 — CID 171885919

IUPACtert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C15H21BrClNO4/c1-15(2,3)22-14(21)18-7-6-12(19)13(20)10-8-9(17)4-5-11(10)16/h4-5,8,12-13,19-20H,6-7H2,1-3H3,(H,18,21)
InChIKeyIEJFXRHSEHQWGM-UHFFFAOYSA-N
MW394.69 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171885919) has the molecular formula C15H21BrClNO4 and a molecular weight of 394.69 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171885919
Molecular FormulaC15H21BrClNO4
Molecular Weight394.69 g/mol
Exact Mass393.03
IUPAC Nametert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C15H21BrClNO4/c1-15(2,3)22-14(21)18-7-6-12(19)13(20)10-8-9(17)4-5-11(10)16/h4-5,8,12-13,19-20H,6-7H2,1-3H3,(H,18,21)
InChIKeyIEJFXRHSEHQWGM-UHFFFAOYSA-N
XLogP3.41
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885986
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171885919) is tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)ccc1Br.
What is the InChIKey of tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is IEJFXRHSEHQWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO4/c1-15(2,3)22-14(21)18-7-6-12(19)13(20)10-8-9(17)4-5-11(10)16/h4-5,8,12-13,19-20H,6-7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 394.69 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).