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

C19H20FNO5 — CID 171888337

IUPACbenzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=Cc1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c1F
InChIInChI=1S/C19H20FNO5/c20-17-14(11-22)7-4-8-15(17)18(24)16(23)9-10-21-19(25)26-12-13-5-2-1-3-6-13/h1-8,11,16,18,23-24H,9-10,12H2,(H,21,25)
InChIKeyTWHCHBHCGMYDAK-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.35
Rot. Bonds8

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

benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888337) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888337
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Namebenzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=Cc1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c1F
InChIInChI=1S/C19H20FNO5/c20-17-14(11-22)7-4-8-15(17)18(24)16(23)9-10-21-19(25)26-12-13-5-2-1-3-6-13/h1-8,11,16,18,23-24H,9-10,12H2,(H,21,25)
InChIKeyTWHCHBHCGMYDAK-UHFFFAOYSA-N
XLogP2.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
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
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171889008
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855844
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171888337) is benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate is O=Cc1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is TWHCHBHCGMYDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5/c20-17-14(11-22)7-4-8-15(17)18(24)16(23)9-10-21-19(25)26-12-13-5-2-1-3-6-13/h1-8,11,16,18,23-24H,9-10,12H2,(H,21,25).
What are the key properties of benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 361.37 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).