tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate

C15H17FN2O3 — CID 91348965

IUPACtert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1C#N)C(=O)F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)21-14(20)18-12(13(16)19)8-10-6-4-5-7-11(10)9-17/h4-7,12H,8H2,1-3H3,(H,18,20)
InChIKeyBMDISVIWVBHAPL-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate (PubChem CID 91348965) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
PubChem CID91348965
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nametert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1C#N)C(=O)F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)21-14(20)18-12(13(16)19)8-10-6-4-5-7-11(10)9-17/h4-7,12H,8H2,1-3H3,(H,18,20)
InChIKeyBMDISVIWVBHAPL-UHFFFAOYSA-N
XLogP2.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-3-(2-cyanophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 11121161
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309246
3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245
tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42961974
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86306195
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate (CID 91348965) is tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1C#N)C(=O)F.
What is the InChIKey of tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate?
The InChIKey is BMDISVIWVBHAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,3)21-14(20)18-12(13(16)19)8-10-6-4-5-7-11(10)9-17/h4-7,12H,8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate has a molecular weight of 292.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91348965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).