tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate

C14H19FN2O4 — CID 135055630

IUPACtert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate
SMILESC[C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-9(17(19)20)12(10-7-5-6-8-11(10)15)16-13(18)21-14(2,3)4/h5-9,12H,1-4H3,(H,16,18)/t9-,12+/m0/s1
InChIKeyBPQWWSVRQXCHDW-JOYOIKCWSA-N
MW298.31 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate

tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate (PubChem CID 135055630) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate
PubChem CID135055630
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Nametert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate
SMILESC[C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-9(17(19)20)12(10-7-5-6-8-11(10)15)16-13(18)21-14(2,3)4/h5-9,12H,1-4H3,(H,16,18)/t9-,12+/m0/s1
InChIKeyBPQWWSVRQXCHDW-JOYOIKCWSA-N
XLogP3.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate (CID 135055630) is tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate is C[C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1F)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate?
The InChIKey is BPQWWSVRQXCHDW-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-9(17(19)20)12(10-7-5-6-8-11(10)15)16-13(18)21-14(2,3)4/h5-9,12H,1-4H3,(H,16,18)/t9-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate?
tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate has a molecular weight of 298.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-(2-fluorophenyl)-2-nitropropyl]carbamate is sourced from PubChem (CID 135055630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).