butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate

C15H20N2O6 — CID 70252254

IUPACbutyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CO
InChIInChI=1S/C15H20N2O6/c1-2-3-8-23-15(20)16-13(14(19)10-18)9-11-4-6-12(7-5-11)17(21)22/h4-7,13,18H,2-3,8-10H2,1H3,(H,16,20)/t13-/m0/s1
InChIKeyRIEUCZURRIUMSG-ZDUSSCGKSA-N
MW324.33 g/mol
LogP1.59
Rot. Bonds9

About butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate

butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 70252254) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate
PubChem CID70252254
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namebutyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CO
InChIInChI=1S/C15H20N2O6/c1-2-3-8-23-15(20)16-13(14(19)10-18)9-11-4-6-12(7-5-11)17(21)22/h4-7,13,18H,2-3,8-10H2,1H3,(H,16,20)/t13-/m0/s1
InChIKeyRIEUCZURRIUMSG-ZDUSSCGKSA-N
XLogP1.59
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate (CID 70252254) is butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate is CCCCOC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CO.
What is the InChIKey of butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is RIEUCZURRIUMSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-2-3-8-23-15(20)16-13(14(19)10-18)9-11-4-6-12(7-5-11)17(21)22/h4-7,13,18H,2-3,8-10H2,1H3,(H,16,20)/t13-/m0/s1.
What are the key properties of butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate?
butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 324.33 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S)-4-hydroxy-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70252254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).