tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate

C16H21F2NO3 — CID 66982908

IUPACtert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate
SMILESCOc1ccc(C/C(=C/F)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(20)19-10-12(9-17)7-11-5-6-14(21-4)13(18)8-11/h5-6,8-9H,7,10H2,1-4H3,(H,19,20)/b12-9-
InChIKeyGZLSMYZSCHHVKI-XFXZXTDPSA-N
MW313.34 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate

tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate (PubChem CID 66982908) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate
PubChem CID66982908
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate
SMILESCOc1ccc(C/C(=C/F)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(20)19-10-12(9-17)7-11-5-6-14(21-4)13(18)8-11/h5-6,8-9H,7,10H2,1-4H3,(H,19,20)/b12-9-
InChIKeyGZLSMYZSCHHVKI-XFXZXTDPSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78865056
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
2-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43393255
1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562712
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate (CID 66982908) is tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate is COc1ccc(C/C(=C/F)CNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate?
The InChIKey is GZLSMYZSCHHVKI-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-16(2,3)22-15(20)19-10-12(9-17)7-11-5-6-14(21-4)13(18)8-11/h5-6,8-9H,7,10H2,1-4H3,(H,19,20)/b12-9-.
What are the key properties of tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate?
tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate has a molecular weight of 313.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 66982908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).