(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C11H17F2NO4 — CID 114085463

IUPAC(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCOCC(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-7-4-14(5-8(7)11(16)17)10(15)2-3-18-6-9(12)13/h7-9H,2-6H2,1H3,(H,16,17)/t7-,8-/m1/s1
InChIKeyVBACFEWDFGOSBK-HTQZYQBOSA-N
MW265.26 g/mol
LogP0.84
Rot. Bonds6

About (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085463) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085463
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCOCC(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-7-4-14(5-8(7)11(16)17)10(15)2-3-18-6-9(12)13/h7-9H,2-6H2,1H3,(H,16,17)/t7-,8-/m1/s1
InChIKeyVBACFEWDFGOSBK-HTQZYQBOSA-N
XLogP0.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114128611
(3S,4S)-4-methyl-1-(3-propan-2-yloxypropanoyl)pyrrolidine-3-carboxylic acid
CID 120953277
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953561
1-(5-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82688261
(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112452
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952384
3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one
CID 103209719
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120952187
3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 103209043
3-(2,2-difluoroethoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224846

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114085463) is (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCOCC(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VBACFEWDFGOSBK-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-7-4-14(5-8(7)11(16)17)10(15)2-3-18-6-9(12)13/h7-9H,2-6H2,1H3,(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).