[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C9H11F2N3O3 — CID 138683945

IUPAC[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C9H11F2N3O3/c1-5(13-8(16)17)7(15)14-4-9(10,11)2-6(14)3-12/h5-6,13H,2,4H2,1H3,(H,16,17)/t5?,6-/m0/s1
InChIKeyVXKUVDLZOXIYIL-GDVGLLTNSA-N
MW247.20 g/mol
LogP0.40
Rot. Bonds2

About [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 138683945) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID138683945
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C9H11F2N3O3/c1-5(13-8(16)17)7(15)14-4-9(10,11)2-6(14)3-12/h5-6,13H,2,4H2,1H3,(H,16,17)/t5?,6-/m0/s1
InChIKeyVXKUVDLZOXIYIL-GDVGLLTNSA-N
XLogP0.40
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
[1-(2-cyano-4,4-difluoropyrrolidine-1-carbonyl)cyclopropyl]carbamic acid
CID 138683800
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid
CID 162714824
4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoic acid
CID 167136531
3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
CID 166063251
(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
CID 138683715
N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide
CID 154607562
(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid
CID 176706863
2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 168759304
ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014876

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 138683945) is [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is VXKUVDLZOXIYIL-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-5(13-8(16)17)7(15)14-4-9(10,11)2-6(14)3-12/h5-6,13H,2,4H2,1H3,(H,16,17)/t5?,6-/m0/s1.
What are the key properties of [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 247.20 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 138683945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).