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

C18H18FNO5 — CID 171855844

IUPACbenzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1c(F)cccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H18FNO5/c19-15-8-4-7-13(14(15)10-21)17(23)16(22)9-20-18(24)25-11-12-5-2-1-3-6-12/h1-8,10,16-17,22-23H,9,11H2,(H,20,24)
InChIKeySGPVUJNMAXRERR-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.96
Rot. Bonds7

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

benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855844) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855844
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Namebenzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1c(F)cccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H18FNO5/c19-15-8-4-7-13(14(15)10-21)17(23)16(22)9-20-18(24)25-11-12-5-2-1-3-6-12/h1-8,10,16-17,22-23H,9,11H2,(H,20,24)
InChIKeySGPVUJNMAXRERR-UHFFFAOYSA-N
XLogP1.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.96
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

benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-[3-(2-amino-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855626
benzyl N-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856446
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate (CID 171855844) is benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate is O=Cc1c(F)cccc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is SGPVUJNMAXRERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c19-15-8-4-7-13(14(15)10-21)17(23)16(22)9-20-18(24)25-11-12-5-2-1-3-6-12/h1-8,10,16-17,22-23H,9,11H2,(H,20,24).
What are the key properties of benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 347.34 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).