N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide

C10H14F2IN3O2 — CID 148929055

IUPACN-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide
SMILESC=C(N)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)I
InChIInChI=1S/C10H14F2IN3O2/c1-5(14)7-3-10(11,12)4-16(7)8(17)6(2)15-9(13)18/h6-7H,1,3-4,14H2,2H3,(H,15,18)/t6-,7-/m0/s1
InChIKeyPLOQKKPLZOCITG-BQBZGAKWSA-N
MW373.14 g/mol
LogP1.23
Rot. Bonds3

About N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide

N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide (PubChem CID 148929055) has the molecular formula C10H14F2IN3O2 and a molecular weight of 373.14 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide
PubChem CID148929055
Molecular FormulaC10H14F2IN3O2
Molecular Weight373.14 g/mol
Exact Mass373.01
IUPAC NameN-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide
SMILESC=C(N)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)I
InChIInChI=1S/C10H14F2IN3O2/c1-5(14)7-3-10(11,12)4-16(7)8(17)6(2)15-9(13)18/h6-7H,1,3-4,14H2,2H3,(H,15,18)/t6-,7-/m0/s1
InChIKeyPLOQKKPLZOCITG-BQBZGAKWSA-N
XLogP1.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.14
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 138683945
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
(2S)-4,4-difluoro-1-propanoylpyrrolidine-2-carboxamide
CID 162587125
1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 18623673
(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
CID 146299858
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 159728416
tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 178127071
(3S)-3-[[4,4-difluoro-1-[(2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 162569187
(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 162569186
3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623678
N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 87139622

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide?
The IUPAC name of N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide (CID 148929055) is N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide is C=C(N)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)I.
What is the InChIKey of N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide?
The InChIKey is PLOQKKPLZOCITG-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H14F2IN3O2/c1-5(14)7-3-10(11,12)4-16(7)8(17)6(2)15-9(13)18/h6-7H,1,3-4,14H2,2H3,(H,15,18)/t6-,7-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide?
N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide has a molecular weight of 373.14 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-(1-aminoethenyl)-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl iodide is sourced from PubChem (CID 148929055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).