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

C11H18F2N2O4 — CID 114128611

IUPAC(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)NCCOCC(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H18F2N2O4/c1-7-4-15(5-8(7)10(16)17)11(18)14-2-3-19-6-9(12)13/h7-9H,2-6H2,1H3,(H,14,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyQHAZZWNKKIESBZ-HTQZYQBOSA-N
MW280.27 g/mol
LogP0.63
Rot. Bonds6

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

(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114128611) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114128611
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)NCCOCC(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H18F2N2O4/c1-7-4-15(5-8(7)10(16)17)11(18)14-2-3-19-6-9(12)13/h7-9H,2-6H2,1H3,(H,14,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyQHAZZWNKKIESBZ-HTQZYQBOSA-N
XLogP0.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
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-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085463
1-(2-aminoethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720942
4-methyl-1-(4-propan-2-yloxybutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106004542
4-methyl-1-(2-phenoxyethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721310
1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720392
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294
1-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722005
1-[(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719869
1-(2-cyclopentylethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63719557
5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123623
4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106326432
(3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98539691

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114128611) is (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)NCCOCC(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QHAZZWNKKIESBZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c1-7-4-15(5-8(7)10(16)17)11(18)14-2-3-19-6-9(12)13/h7-9H,2-6H2,1H3,(H,14,18)(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114128611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).