(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile

C9H11F2N3O — CID 138683715

IUPAC(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1(N)CC1
InChIInChI=1S/C9H11F2N3O/c10-9(11)3-6(4-12)14(5-9)7(15)8(13)1-2-8/h6H,1-3,5,13H2/t6-/m0/s1
InChIKeyMXHKEXBLCFVTLT-LURJTMIESA-N
MW215.20 g/mol
LogP0.24
Rot. Bonds1

About (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 138683715) has the molecular formula C9H11F2N3O and a molecular weight of 215.20 g/mol. Its IUPAC name is (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID138683715
Molecular FormulaC9H11F2N3O
Molecular Weight215.20 g/mol
Exact Mass215.09
IUPAC Name(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1(N)CC1
InChIInChI=1S/C9H11F2N3O/c10-9(11)3-6(4-12)14(5-9)7(15)8(13)1-2-8/h6H,1-3,5,13H2/t6-/m0/s1
InChIKeyMXHKEXBLCFVTLT-LURJTMIESA-N
XLogP0.24
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(N-Cyclopropylglycyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44560171
(2S,4S)-N-(1-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide
CID 46882868
(2S,5S)-4,4-difluoro-5-methyl-1-L-valylpyrrolidine-2-carbonitrile
CID 10377208
(2S,5S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile
CID 66756942
(2R)-2-amino-2-cyclopropyl-1-(3,3-difluoropyrrolidin-1-yl)ethanone
CID 71236527
N-(1-cyanocyclopropyl)-4-fluoropyrrolidine-2-carboxamide
CID 75225070
N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 123406734
(2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 135130204
[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]carbamic acid
CID 138683799
[1-(2-Cyano-4,4-difluoropyrrolidine-1-carbonyl)cyclopropyl]carbamic acid
CID 138683800
(2S)-1-(2-aminopropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride
CID 138683888
(2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride
CID 138683890

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile (CID 138683715) is (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)C1(N)CC1.
What is the InChIKey of (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is MXHKEXBLCFVTLT-LURJTMIESA-N. The full InChI is InChI=1S/C9H11F2N3O/c10-9(11)3-6(4-12)14(5-9)7(15)8(13)1-2-8/h6H,1-3,5,13H2/t6-/m0/s1.
What are the key properties of (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 215.20 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 138683715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).