[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid

C20H25FN2O4 — CID 146623834

IUPAC[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid
SMILESCNC(=O)C12CCC(c3ccc(OC/C(=C\F)CNC(=O)O)cc3)(CC1)C2
InChIInChI=1S/C20H25FN2O4/c1-22-17(24)20-8-6-19(13-20,7-9-20)15-2-4-16(5-3-15)27-12-14(10-21)11-23-18(25)26/h2-5,10,23H,6-9,11-13H2,1H3,(H,22,24)(H,25,26)/b14-10-
InChIKeyZBTIBVBKECKVLR-UVTDQMKNSA-N
MW376.43 g/mol
LogP3.13
Rot. Bonds7

About [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid

[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid (PubChem CID 146623834) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid
PubChem CID146623834
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid
SMILESCNC(=O)C12CCC(c3ccc(OC/C(=C\F)CNC(=O)O)cc3)(CC1)C2
InChIInChI=1S/C20H25FN2O4/c1-22-17(24)20-8-6-19(13-20,7-9-20)15-2-4-16(5-3-15)27-12-14(10-21)11-23-18(25)26/h2-5,10,23H,6-9,11-13H2,1H3,(H,22,24)(H,25,26)/b14-10-
InChIKeyZBTIBVBKECKVLR-UVTDQMKNSA-N
XLogP3.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 175366573
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(2-oxopropylcarbamoyl)-1-bicyclo[2.2.2]octanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 161226267
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-methoxyphenyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623665
4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 161288716
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623640
5-(4-methoxyphenyl)-N-methylbicyclo[3.2.1]octane-1-carboxamide
CID 146623454
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623587
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623650
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623590
N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
CID 160743501
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623652

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid?
The IUPAC name of [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid (CID 146623834) is [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid.
What is the SMILES notation for [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid?
The canonical SMILES for [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid is CNC(=O)C12CCC(c3ccc(OC/C(=C\F)CNC(=O)O)cc3)(CC1)C2.
What is the InChIKey of [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid?
The InChIKey is ZBTIBVBKECKVLR-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-22-17(24)20-8-6-19(13-20,7-9-20)15-2-4-16(5-3-15)27-12-14(10-21)11-23-18(25)26/h2-5,10,23H,6-9,11-13H2,1H3,(H,22,24)(H,25,26)/b14-10-.
What are the key properties of [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid?
[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid has a molecular weight of 376.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid is sourced from PubChem (CID 146623834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).