(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid

C11H15F2N3O3 — CID 176706863

IUPAC(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC[C@H](N)C(=O)O
InChIInChI=1S/C11H15F2N3O3/c12-11(13)4-7(5-14)16(6-11)9(17)3-1-2-8(15)10(18)19/h7-8H,1-4,6,15H2,(H,18,19)/t7-,8-/m0/s1
InChIKeyYHMLZYATAGMYKE-YUMQZZPRSA-N
MW275.25 g/mol
LogP0.33
Rot. Bonds5

About (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid

(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid (PubChem CID 176706863) has the molecular formula C11H15F2N3O3 and a molecular weight of 275.25 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid
PubChem CID176706863
Molecular FormulaC11H15F2N3O3
Molecular Weight275.25 g/mol
Exact Mass275.11
IUPAC Name(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC[C@H](N)C(=O)O
InChIInChI=1S/C11H15F2N3O3/c12-11(13)4-7(5-14)16(6-11)9(17)3-1-2-8(15)10(18)19/h7-8H,1-4,6,15H2,(H,18,19)/t7-,8-/m0/s1
InChIKeyYHMLZYATAGMYKE-YUMQZZPRSA-N
XLogP0.33
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid with MolForge

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Related Compounds

benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
[1-(2-cyano-4,4-difluoropyrrolidine-1-carbonyl)cyclopropyl]carbamic acid
CID 138683800
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 149311156
(2S)-4,4-difluoro-1-[4-oxo-4-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 159791160
3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
CID 166063251
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 153202401
[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143732986
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792
(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 159550044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid (CID 176706863) is (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid?
The InChIKey is YHMLZYATAGMYKE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H15F2N3O3/c12-11(13)4-7(5-14)16(6-11)9(17)3-1-2-8(15)10(18)19/h7-8H,1-4,6,15H2,(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid?
(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 176706863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).