benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate

C19H23NO5 — CID 171855863

IUPACbenzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
SMILESCc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1CO
InChIInChI=1S/C19H23NO5/c1-13-9-15(7-8-16(13)11-21)18(23)17(22)10-20-19(24)25-12-14-5-3-2-4-6-14/h2-9,17-18,21-23H,10-12H2,1H3,(H,20,24)
InChIKeyCHYQBYIKAMQEOT-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.81
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate

benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate (PubChem CID 171855863) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
PubChem CID171855863
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namebenzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
SMILESCc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1CO
InChIInChI=1S/C19H23NO5/c1-13-9-15(7-8-16(13)11-21)18(23)17(22)10-20-19(24)25-12-14-5-3-2-4-6-14/h2-9,17-18,21-23H,10-12H2,1H3,(H,20,24)
InChIKeyCHYQBYIKAMQEOT-UHFFFAOYSA-N
XLogP1.81
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533
benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856245
benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate (CID 171855863) is benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate is Cc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1CO.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate?
The InChIKey is CHYQBYIKAMQEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-13-9-15(7-8-16(13)11-21)18(23)17(22)10-20-19(24)25-12-14-5-3-2-4-6-14/h2-9,17-18,21-23H,10-12H2,1H3,(H,20,24).
What are the key properties of benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate is sourced from PubChem (CID 171855863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).