benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate

C17H20N2O4 — CID 171855417

IUPACbenzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
SMILESCc1ccncc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-12-7-8-18-9-14(12)16(21)15(20)10-19-17(22)23-11-13-5-3-2-4-6-13/h2-9,15-16,20-21H,10-11H2,1H3,(H,19,22)
InChIKeyZELFHVFRPUALEU-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.71
Rot. Bonds6

About benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate (PubChem CID 171855417) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
PubChem CID171855417
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
SMILESCc1ccncc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-12-7-8-18-9-14(12)16(21)15(20)10-19-17(22)23-11-13-5-3-2-4-6-13/h2-9,15-16,20-21H,10-11H2,1H3,(H,19,22)
InChIKeyZELFHVFRPUALEU-UHFFFAOYSA-N
XLogP1.71
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
benzyl N-[2,3-dihydroxy-3-(5-methoxy-2-methylphenyl)propyl]carbamate
CID 171855851
benzyl N-[3-(3-amino-4-methyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855595
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856434
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171855435
benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
benzyl N-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl]carbamate
CID 171857292
benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
CID 171857330

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate (CID 171855417) is benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate is Cc1ccncc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate?
The InChIKey is ZELFHVFRPUALEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-7-8-18-9-14(12)16(21)15(20)10-19-17(22)23-11-13-5-3-2-4-6-13/h2-9,15-16,20-21H,10-11H2,1H3,(H,19,22).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate is sourced from PubChem (CID 171855417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).