tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate

C14H19FN2O2 — CID 169467187

IUPACtert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cccc(F)c1N
InChIInChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-9-5-7-10-6-4-8-11(15)12(10)16/h4-8H,9,16H2,1-3H3,(H,17,18)
InChIKeyOTAWNGZZHYHTHV-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate (PubChem CID 169467187) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
PubChem CID169467187
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Nametert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cccc(F)c1N
InChIInChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-9-5-7-10-6-4-8-11(15)12(10)16/h4-8H,9,16H2,1-3H3,(H,17,18)
InChIKeyOTAWNGZZHYHTHV-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.95
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

methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
2-fluoro-6-[3-(methylamino)prop-1-enyl]aniline
CID 169473296
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enyl]carbamate
CID 169467128
tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
CID 169467550
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169468698
tert-butyl N-[3-(5-amino-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467247
tert-butyl N-[3-(6-fluoro-2-pyridinyl)prop-2-enyl]carbamate
CID 169466951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate (CID 169467187) is tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cccc(F)c1N.
What is the InChIKey of tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate?
The InChIKey is OTAWNGZZHYHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-9-5-7-10-6-4-8-11(15)12(10)16/h4-8H,9,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate has a molecular weight of 266.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).