tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate

C13H18N2O5 — CID 58749758

IUPACtert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)14-11(8-16)9-4-6-10(7-5-9)15(18)19/h4-7,11,16H,8H2,1-3H3,(H,14,17)/t11-/m1/s1
InChIKeyRZDHPWRYYOFHCW-LLVKDONJSA-N
MW282.30 g/mol
LogP2.15
Rot. Bonds4

About tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate

tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate (PubChem CID 58749758) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
PubChem CID58749758
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nametert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)14-11(8-16)9-4-6-10(7-5-9)15(18)19/h4-7,11,16H,8H2,1-3H3,(H,14,17)/t11-/m1/s1
InChIKeyRZDHPWRYYOFHCW-LLVKDONJSA-N
XLogP2.15
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate (CID 58749758) is tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
The InChIKey is RZDHPWRYYOFHCW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)14-11(8-16)9-4-6-10(7-5-9)15(18)19/h4-7,11,16H,8H2,1-3H3,(H,14,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate has a molecular weight of 282.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 58749758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).