[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C14H14ClFN2O4 — CID 7736361

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H14ClFN2O4/c1-8(13(20)18-14(21)17-2)22-12(19)7-6-9-10(15)4-3-5-11(9)16/h3-8H,1-2H3,(H2,17,18,20,21)/b7-6+/t8-/m1/s1
InChIKeyBNEXOBDUFABLNP-HYDMIIDASA-N
MW328.73 g/mol
LogP1.88
Rot. Bonds4

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736361) has the molecular formula C14H14ClFN2O4 and a molecular weight of 328.73 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736361
Molecular FormulaC14H14ClFN2O4
Molecular Weight328.73 g/mol
Exact Mass328.06
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H14ClFN2O4/c1-8(13(20)18-14(21)17-2)22-12(19)7-6-9-10(15)4-3-5-11(9)16/h3-8H,1-2H3,(H2,17,18,20,21)/b7-6+/t8-/m1/s1
InChIKeyBNEXOBDUFABLNP-HYDMIIDASA-N
XLogP1.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736399
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736398
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736329
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736365
[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 18229889
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712539
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 55503436
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736415
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734902
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736361) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is CNC(=O)NC(=O)[C@@H](C)OC(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is BNEXOBDUFABLNP-HYDMIIDASA-N. The full InChI is InChI=1S/C14H14ClFN2O4/c1-8(13(20)18-14(21)17-2)22-12(19)7-6-9-10(15)4-3-5-11(9)16/h3-8H,1-2H3,(H2,17,18,20,21)/b7-6+/t8-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 328.73 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).