[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C20H19F2NO4 — CID 7996609

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H19F2NO4/c1-14(19(25)23-13-16-5-3-2-4-6-16)26-18(24)12-9-15-7-10-17(11-8-15)27-20(21)22/h2-12,14,20H,13H2,1H3,(H,23,25)/b12-9+/t14-/m0/s1
InChIKeyJYVUOEPJUORSRM-TZIYXEQSSA-N
MW375.37 g/mol
LogP3.55
Rot. Bonds8

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 7996609) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID7996609
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H19F2NO4/c1-14(19(25)23-13-16-5-3-2-4-6-16)26-18(24)12-9-15-7-10-17(11-8-15)27-20(21)22/h2-12,14,20H,13H2,1H3,(H,23,25)/b12-9+/t14-/m0/s1
InChIKeyJYVUOEPJUORSRM-TZIYXEQSSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636355
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996760
[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 4832601
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850662
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 7958328
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4211254
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 7996609) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is JYVUOEPJUORSRM-TZIYXEQSSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-14(19(25)23-13-16-5-3-2-4-6-16)26-18(24)12-9-15-7-10-17(11-8-15)27-20(21)22/h2-12,14,20H,13H2,1H3,(H,23,25)/b12-9+/t14-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 375.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7996609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).