tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate

C13H17FN2O4 — CID 175061455

IUPACtert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-8-11(14)9-5-4-6-10(7-9)16(18)19/h4-7,11H,8H2,1-3H3,(H,15,17)
InChIKeyUMABEQQGYKHRMY-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate

tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate (PubChem CID 175061455) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
PubChem CID175061455
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Nametert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-8-11(14)9-5-4-6-10(7-9)16(18)19/h4-7,11H,8H2,1-3H3,(H,15,17)
InChIKeyUMABEQQGYKHRMY-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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

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CID 103716878
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
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chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
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tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
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tert-butyl N-(3-nitroanilino)carbamate
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tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
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N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate (CID 175061455) is tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate?
The InChIKey is UMABEQQGYKHRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-8-11(14)9-5-4-6-10(7-9)16(18)19/h4-7,11H,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate?
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate has a molecular weight of 284.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 175061455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).