tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate

C14H21N3O7 — CID 171885240

IUPACtert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O7/c1-14(2,3)24-13(21)15-5-4-10(18)11(19)8-6-9(17(22)23)12(20)16-7-8/h6-7,10-11,18-19H,4-5H2,1-3H3,(H,15,21)(H,16,20)
InChIKeySPTPLPZXJDRZFH-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.59
Rot. Bonds6

About tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate (PubChem CID 171885240) has the molecular formula C14H21N3O7 and a molecular weight of 343.34 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
PubChem CID171885240
Molecular FormulaC14H21N3O7
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O7/c1-14(2,3)24-13(21)15-5-4-10(18)11(19)8-6-9(17(22)23)12(20)16-7-8/h6-7,10-11,18-19H,4-5H2,1-3H3,(H,15,21)(H,16,20)
InChIKeySPTPLPZXJDRZFH-UHFFFAOYSA-N
XLogP0.59
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.59
H-Bond Donors ≤ 54
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

5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
CID 171890616
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
CID 171885800
tert-butyl N-[3,4-dihydroxy-4-(5-methyl-2-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171884635
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate
CID 171884653
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829
tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate
CID 171884346
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate (CID 171885240) is tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1c[nH]c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate?
The InChIKey is SPTPLPZXJDRZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O7/c1-14(2,3)24-13(21)15-5-4-10(18)11(19)8-6-9(17(22)23)12(20)16-7-8/h6-7,10-11,18-19H,4-5H2,1-3H3,(H,15,21)(H,16,20).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate has a molecular weight of 343.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate is sourced from PubChem (CID 171885240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).