tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate

C20H20F2N2O3 — CID 141270823

IUPACtert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2N2O3/c1-20(2,3)27-19(26)24-17-7-5-4-6-16(17)23-18(25)9-8-13-10-14(21)12-15(22)11-13/h4-12H,1-3H3,(H,23,25)(H,24,26)
InChIKeyYEOYJZYKMCSKNX-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate

tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate (PubChem CID 141270823) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
PubChem CID141270823
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Nametert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2N2O3/c1-20(2,3)27-19(26)24-17-7-5-4-6-16(17)23-18(25)9-8-13-10-14(21)12-15(22)11-13/h4-12H,1-3H3,(H,23,25)(H,24,26)
InChIKeyYEOYJZYKMCSKNX-UHFFFAOYSA-N
XLogP4.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 86630028
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CID 91312842
tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
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tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate
CID 56571509
(E)-3-(4-fluorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368224
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917054
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate (CID 141270823) is tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)C=Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate?
The InChIKey is YEOYJZYKMCSKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-20(2,3)27-19(26)24-17-7-5-4-6-16(17)23-18(25)9-8-13-10-14(21)12-15(22)11-13/h4-12H,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate?
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate has a molecular weight of 374.39 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 141270823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).