tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate

C15H20ClF2NO4 — CID 171884667

IUPACtert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C15H20ClF2NO4/c1-15(2,3)23-14(22)19-5-4-11(20)13(21)8-6-9(17)12(16)10(18)7-8/h6-7,11,13,20-21H,4-5H2,1-3H3,(H,19,22)
InChIKeyFSYUSWXYCWRLSM-UHFFFAOYSA-N
MW351.78 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884667) has the molecular formula C15H20ClF2NO4 and a molecular weight of 351.78 g/mol. Its IUPAC name is tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884667
Molecular FormulaC15H20ClF2NO4
Molecular Weight351.78 g/mol
Exact Mass351.10
IUPAC Nametert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C15H20ClF2NO4/c1-15(2,3)23-14(22)19-5-4-11(20)13(21)8-6-9(17)12(16)10(18)7-8/h6-7,11,13,20-21H,4-5H2,1-3H3,(H,19,22)
InChIKeyFSYUSWXYCWRLSM-UHFFFAOYSA-N
XLogP2.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(3,4-dichloro-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884666
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[4-(3-fluoro-5-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884760
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171884667) is tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is FSYUSWXYCWRLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2NO4/c1-15(2,3)23-14(22)19-5-4-11(20)13(21)8-6-9(17)12(16)10(18)7-8/h6-7,11,13,20-21H,4-5H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 351.78 g/mol, XLogP of 2.93, 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-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).