benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate

C18H19FN2O6 — CID 171888871

IUPACbenzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cccc(F)c1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H19FN2O6/c19-14-8-4-7-13(16(14)21(25)26)17(23)15(22)9-10-20-18(24)27-11-12-5-2-1-3-6-12/h1-8,15,17,22-23H,9-11H2,(H,20,24)
InChIKeyGWRAVQOBMIASJB-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.44
Rot. Bonds8

About benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888871) has the molecular formula C18H19FN2O6 and a molecular weight of 378.36 g/mol. Its IUPAC name is benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888871
Molecular FormulaC18H19FN2O6
Molecular Weight378.36 g/mol
Exact Mass378.12
IUPAC Namebenzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cccc(F)c1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H19FN2O6/c19-14-8-4-7-13(16(14)21(25)26)17(23)15(22)9-10-20-18(24)27-11-12-5-2-1-3-6-12/h1-8,15,17,22-23H,9-11H2,(H,20,24)
InChIKeyGWRAVQOBMIASJB-UHFFFAOYSA-N
XLogP2.44
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.44
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-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888321
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171888871) is benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cccc(F)c1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is GWRAVQOBMIASJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O6/c19-14-8-4-7-13(16(14)21(25)26)17(23)15(22)9-10-20-18(24)27-11-12-5-2-1-3-6-12/h1-8,15,17,22-23H,9-11H2,(H,20,24).
What are the key properties of benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 378.36 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).