tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate

C15H21FN2O6 — CID 171885289

IUPACtert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21FN2O6/c1-15(2,3)24-14(21)17-7-6-12(19)13(20)9-4-5-10(16)11(8-9)18(22)23/h4-5,8,12-13,19-20H,6-7H2,1-3H3,(H,17,21)
InChIKeyWULIOEDRFGDDBE-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171885289) has the molecular formula C15H21FN2O6 and a molecular weight of 344.34 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171885289
Molecular FormulaC15H21FN2O6
Molecular Weight344.34 g/mol
Exact Mass344.14
IUPAC Nametert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21FN2O6/c1-15(2,3)24-14(21)17-7-6-12(19)13(20)9-4-5-10(16)11(8-9)18(22)23/h4-5,8,12-13,19-20H,6-7H2,1-3H3,(H,17,21)
InChIKeyWULIOEDRFGDDBE-UHFFFAOYSA-N
XLogP2.04
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
CID 171885800
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171885240
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171885289) is tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is WULIOEDRFGDDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O6/c1-15(2,3)24-14(21)17-7-6-12(19)13(20)9-4-5-10(16)11(8-9)18(22)23/h4-5,8,12-13,19-20H,6-7H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 344.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).