tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate

C14H21FN2O2 — CID 84712221

IUPACtert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
SMILESCC(Cc1ccc(F)c(N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21FN2O2/c1-9(17-13(18)19-14(2,3)4)7-10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3,(H,17,18)
InChIKeyASDNHSBLRLYEHT-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate

tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate (PubChem CID 84712221) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
PubChem CID84712221
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Nametert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
SMILESCC(Cc1ccc(F)c(N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21FN2O2/c1-9(17-13(18)19-14(2,3)4)7-10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3,(H,17,18)
InChIKeyASDNHSBLRLYEHT-UHFFFAOYSA-N
XLogP2.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
CID 20674580
tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
CID 20674576
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl 2-[[2-(3-amino-4-fluorophenyl)acetyl]amino]acetate
CID 67083616
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate (CID 84712221) is tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate is CC(Cc1ccc(F)c(N)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is ASDNHSBLRLYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-9(17-13(18)19-14(2,3)4)7-10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 268.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 84712221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).