tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate

C13H17FN2O4 — CID 57327304

IUPACtert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyNWDOWFPIILXYBE-LLVKDONJSA-N
MW284.29 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate

tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate (PubChem CID 57327304) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate
PubChem CID57327304
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyNWDOWFPIILXYBE-LLVKDONJSA-N
XLogP2.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.67
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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Related Compounds

Tert-Butyl {(2s)-1-[formyl(Hydroxy)amino]-3-Phenylpropan-2-Yl}carbamate
CID 9835766
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(1-Hydroxycarbamoylmethyl-2-phenylethyl)carbamic acidtert-butyl ester
CID 44418815
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
N-Benzyl-N'-boc-ethylenediamine
CID 10634443
tert-butyl N-[cyano(4-fluorophenyl)methyl]carbamate
CID 11230439
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
tert-butyl N-[(1S)-3-amino-1-phenylpropyl]carbamate
CID 26188507
(1-Hydroxyaminomethyl-2-phenylethyl)carbamic acid tert-butyl ester
CID 16099872
tert-butyl N-[1-(4-fluorophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
CID 127040578
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate (CID 57327304) is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate?
The InChIKey is NWDOWFPIILXYBE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate?
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-nitroethyl]carbamate has a molecular weight of 284.29 g/mol, XLogP of 2.67, 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)-1-(4-fluorophenyl)-2-nitroethyl]carbamate is sourced from PubChem (CID 57327304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).