benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate

C19H21NO5 — CID 171855860

IUPACbenzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C=O)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21NO5/c1-13-7-15(11-21)9-16(8-13)18(23)17(22)10-20-19(24)25-12-14-5-3-2-4-6-14/h2-9,11,17-18,22-23H,10,12H2,1H3,(H,20,24)
InChIKeyHNWWOMAGOSYGJJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.13
Rot. Bonds7

About benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855860) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855860
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namebenzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C=O)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21NO5/c1-13-7-15(11-21)9-16(8-13)18(23)17(22)10-20-19(24)25-12-14-5-3-2-4-6-14/h2-9,11,17-18,22-23H,10,12H2,1H3,(H,20,24)
InChIKeyHNWWOMAGOSYGJJ-UHFFFAOYSA-N
XLogP2.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.13
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-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857086
benzyl N-[3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855779
benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171855425
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821
benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171889301
benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171855517
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 171855860) is benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate is Cc1cc(C=O)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is HNWWOMAGOSYGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13-7-15(11-21)9-16(8-13)18(23)17(22)10-20-19(24)25-12-14-5-3-2-4-6-14/h2-9,11,17-18,22-23H,10,12H2,1H3,(H,20,24).
What are the key properties of benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 343.38 g/mol, XLogP of 2.13, 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-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).