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

C18H19NO5 — CID 171855537

IUPACbenzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO5/c20-11-13-6-8-15(9-7-13)17(22)16(21)10-19-18(23)24-12-14-4-2-1-3-5-14/h1-9,11,16-17,21-22H,10,12H2,(H,19,23)
InChIKeyDTZDCDUAOXFZDP-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.82
Rot. Bonds7

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

benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855537) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855537
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namebenzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO5/c20-11-13-6-8-15(9-7-13)17(22)16(21)10-19-18(23)24-12-14-4-2-1-3-5-14/h1-9,11,16-17,21-22H,10,12H2,(H,19,23)
InChIKeyDTZDCDUAOXFZDP-UHFFFAOYSA-N
XLogP1.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.82
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-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855779
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171855425
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856794
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate (CID 171855537) is benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate is O=Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is DTZDCDUAOXFZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c20-11-13-6-8-15(9-7-13)17(22)16(21)10-19-18(23)24-12-14-4-2-1-3-5-14/h1-9,11,16-17,21-22H,10,12H2,(H,19,23).
What are the key properties of benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 329.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).