(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

C14H21F2N3O — CID 154627786

IUPAC(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C14H21F2N3O/c1-4-19(12(2)10-17-3)13(20)6-5-8-18-9-7-14(15,16)11-18/h5-6,12H,4,7-11H2,1-2H3/b6-5+/t12-/m1/s1
InChIKeyQJTZGSCRMBGISQ-BTDICHCPSA-N
MW285.34 g/mol
LogP2.04
Rot. Bonds6

About (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 154627786) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
PubChem CID154627786
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C14H21F2N3O/c1-4-19(12(2)10-17-3)13(20)6-5-8-18-9-7-14(15,16)11-18/h5-6,12H,4,7-11H2,1-2H3/b6-5+/t12-/m1/s1
InChIKeyQJTZGSCRMBGISQ-BTDICHCPSA-N
XLogP2.04
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide with MolForge

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Related Compounds

(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
CID 154627663
(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627737
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627753
(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 155620849
(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one
CID 156531106
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
CID 162375538
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162376097
(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 162736731
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
CID 168909718
(E)-N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
CID 121559002
N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
CID 126798207
(E)-1-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one
CID 131232712

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 154627786) is (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)(F)C1.
What is the InChIKey of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The InChIKey is QJTZGSCRMBGISQ-BTDICHCPSA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-4-19(12(2)10-17-3)13(20)6-5-8-18-9-7-14(15,16)11-18/h5-6,12H,4,7-11H2,1-2H3/b6-5+/t12-/m1/s1.
What are the key properties of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 285.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 154627786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).