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

C14H22FN3O — CID 154627753

IUPAC(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C14H22FN3O/c1-4-18(12(2)10-16-3)14(19)6-5-8-17-9-7-13(15)11-17/h5-6,12-13H,4,7-11H2,1-2H3/b6-5+/t12-,13?/m1/s1
InChIKeyBABRRWLLUHXMEX-DLMIZHMQSA-N
MW267.35 g/mol
LogP1.74
Rot. Bonds6

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

(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 154627753) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
PubChem CID154627753
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C14H22FN3O/c1-4-18(12(2)10-16-3)14(19)6-5-8-17-9-7-13(15)11-17/h5-6,12-13H,4,7-11H2,1-2H3/b6-5+/t12-,13?/m1/s1
InChIKeyBABRRWLLUHXMEX-DLMIZHMQSA-N
XLogP1.74
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.74
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'}

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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-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627741
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627786
(E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627811
(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162375531
(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 162736731
(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one
CID 169136287
1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 172577393
1-[3-(Dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 172577570
N-Ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 146106051
(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
CID 177024160

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 154627753) is (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CCC(F)C1.
What is the InChIKey of (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The InChIKey is BABRRWLLUHXMEX-DLMIZHMQSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-4-18(12(2)10-16-3)14(19)6-5-8-17-9-7-13(15)11-17/h5-6,12-13H,4,7-11H2,1-2H3/b6-5+/t12-,13?/m1/s1.
What are the key properties of (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 267.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 154627753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).