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

C18H21N3O7 — CID 171889073

IUPACbenzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
SMILESCOc1ncc([N+](=O)[O-])cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O7/c1-27-17-14(9-13(10-20-17)21(25)26)16(23)15(22)7-8-19-18(24)28-11-12-5-3-2-4-6-12/h2-6,9-10,15-16,22-23H,7-8,11H2,1H3,(H,19,24)
InChIKeyQENCTGCWROHHEB-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.71
Rot. Bonds9

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

benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate (PubChem CID 171889073) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
PubChem CID171889073
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
SMILESCOc1ncc([N+](=O)[O-])cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O7/c1-27-17-14(9-13(10-20-17)21(25)26)16(23)15(22)7-8-19-18(24)28-11-12-5-3-2-4-6-12/h2-6,9-10,15-16,22-23H,7-8,11H2,1H3,(H,19,24)
InChIKeyQENCTGCWROHHEB-UHFFFAOYSA-N
XLogP1.71
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
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

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
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
N-[2,3-dihydroxy-3-(2-methoxy-5-nitro-3-pyridinyl)propyl]acetamide
CID 170830706
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
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-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate (CID 171889073) is benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate is COc1ncc([N+](=O)[O-])cc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate?
The InChIKey is QENCTGCWROHHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-27-17-14(9-13(10-20-17)21(25)26)16(23)15(22)7-8-19-18(24)28-11-12-5-3-2-4-6-12/h2-6,9-10,15-16,22-23H,7-8,11H2,1H3,(H,19,24).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate has a molecular weight of 391.38 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate is sourced from PubChem (CID 171889073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).