benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate

C17H19N3O7 — CID 171888825

IUPACbenzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C17H19N3O7/c21-13(15(23)12-6-7-14(22)16(19-12)20(25)26)8-9-18-17(24)27-10-11-4-2-1-3-5-11/h1-7,13,15,21-23H,8-10H2,(H,18,24)
InChIKeyTYULQUPHUSGSTK-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.41
Rot. Bonds8

About benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate (PubChem CID 171888825) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
PubChem CID171888825
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C17H19N3O7/c21-13(15(23)12-6-7-14(22)16(19-12)20(25)26)8-9-18-17(24)27-10-11-4-2-1-3-5-11/h1-7,13,15,21-23H,8-10H2,(H,18,24)
InChIKeyTYULQUPHUSGSTK-UHFFFAOYSA-N
XLogP1.41
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888546
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170494416
benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462918
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
CID 171888812
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate (CID 171888825) is benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate is O=C(NCCC(O)C(O)c1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate?
The InChIKey is TYULQUPHUSGSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c21-13(15(23)12-6-7-14(22)16(19-12)20(25)26)8-9-18-17(24)27-10-11-4-2-1-3-5-11/h1-7,13,15,21-23H,8-10H2,(H,18,24).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate has a molecular weight of 377.35 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate is sourced from PubChem (CID 171888825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).