(1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate

C14H18N2O6 — CID 582687

IUPAC(1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate
SMILESCC(=O)NCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)O
InChIInChI=1S/C14H18N2O6/c1-9(17)13(7-8-15-10(2)18)22-14(19)11-3-5-12(6-4-11)16(20)21/h3-6,9,13,17H,7-8H2,1-2H3,(H,15,18)
InChIKeyYYUJNMGTQNWMNX-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.03
Rot. Bonds7

About (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate

(1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate (PubChem CID 582687) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate
PubChem CID582687
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate
SMILESCC(=O)NCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)O
InChIInChI=1S/C14H18N2O6/c1-9(17)13(7-8-15-10(2)18)22-14(19)11-3-5-12(6-4-11)16(20)21/h3-6,9,13,17H,7-8H2,1-2H3,(H,15,18)
InChIKeyYYUJNMGTQNWMNX-UHFFFAOYSA-N
XLogP1.03
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
butan-2-yl 4-nitrobenzoate
CID 591695
pentan-3-yl 4-nitrobenzoate
CID 91720901
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate?
The IUPAC name of (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate (CID 582687) is (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate.
What is the SMILES notation for (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate?
The canonical SMILES for (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate is CC(=O)NCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)O.
What is the InChIKey of (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate?
The InChIKey is YYUJNMGTQNWMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-9(17)13(7-8-15-10(2)18)22-14(19)11-3-5-12(6-4-11)16(20)21/h3-6,9,13,17H,7-8H2,1-2H3,(H,15,18).
What are the key properties of (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate?
(1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate has a molecular weight of 310.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-4-hydroxypentan-3-yl) 4-nitrobenzoate is sourced from PubChem (CID 582687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).