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

C18H21N3O6 — CID 171888812

IUPACbenzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
SMILESCc1ncc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O6/c1-12-15(21(25)26)9-14(10-20-12)17(23)16(22)7-8-19-18(24)27-11-13-5-3-2-4-6-13/h2-6,9-10,16-17,22-23H,7-8,11H2,1H3,(H,19,24)
InChIKeyAVHHIICXALVISD-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.01
Rot. Bonds8

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

benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate (PubChem CID 171888812) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
PubChem CID171888812
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
SMILESCc1ncc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O6/c1-12-15(21(25)26)9-14(10-20-12)17(23)16(22)7-8-19-18(24)27-11-13-5-3-2-4-6-13/h2-6,9-10,16-17,22-23H,7-8,11H2,1H3,(H,19,24)
InChIKeyAVHHIICXALVISD-UHFFFAOYSA-N
XLogP2.01
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
CID 171889073
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888391
benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
CID 171889442
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate (CID 171888812) is benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate is Cc1ncc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate?
The InChIKey is AVHHIICXALVISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-12-15(21(25)26)9-14(10-20-12)17(23)16(22)7-8-19-18(24)27-11-13-5-3-2-4-6-13/h2-6,9-10,16-17,22-23H,7-8,11H2,1H3,(H,19,24).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate has a molecular weight of 375.38 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate is sourced from PubChem (CID 171888812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).