tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate

C23H34FN3O3 — CID 142156609

IUPACtert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate
SMILESCCC(=O)N(/C=C\C(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1)CC
InChIInChI=1S/C23H34FN3O3/c1-6-21(28)25(7-2)13-12-20(18-10-8-9-11-19(18)24)26-14-16-27(17-15-26)22(29)30-23(3,4)5/h8-13,20H,6-7,14-17H2,1-5H3/b13-12-
InChIKeyMFCMXLUMZNCTHS-SEYXRHQNSA-N
MW419.54 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate

tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate (PubChem CID 142156609) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate
PubChem CID142156609
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC Nametert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate
SMILESCCC(=O)N(/C=C\C(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1)CC
InChIInChI=1S/C23H34FN3O3/c1-6-21(28)25(7-2)13-12-20(18-10-8-9-11-19(18)24)26-14-16-27(17-15-26)22(29)30-23(3,4)5/h8-13,20H,6-7,14-17H2,1-5H3/b13-12-
InChIKeyMFCMXLUMZNCTHS-SEYXRHQNSA-N
XLogP4.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 58786706
tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 58786604
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
ethyl 4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110887601
tert-butyl 4-[1-(2-fluorophenyl)prop-2-enylsulfonylmethyl]piperidine-1-carboxylate
CID 174466609
tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
CID 58786686
tert-butyl 3-[1-(2-fluorophenyl)ethylamino]azetidine-1-carboxylate
CID 63302812
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-[(2-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate (CID 142156609) is tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate is CCC(=O)N(/C=C\C(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1)CC.
What is the InChIKey of tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate?
The InChIKey is MFCMXLUMZNCTHS-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-6-21(28)25(7-2)13-12-20(18-10-8-9-11-19(18)24)26-14-16-27(17-15-26)22(29)30-23(3,4)5/h8-13,20H,6-7,14-17H2,1-5H3/b13-12-.
What are the key properties of tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 142156609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).