1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H20F2N2O4 — CID 122013884

IUPAC1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(CNC(=O)N1CCC(C(=O)O)C1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C16H20F2N2O4/c1-16(2,24-13-6-11(17)5-12(18)7-13)9-19-15(23)20-4-3-10(8-20)14(21)22/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyRNUFDNPQSSPREC-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.24
Rot. Bonds5

About 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122013884) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122013884
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(CNC(=O)N1CCC(C(=O)O)C1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C16H20F2N2O4/c1-16(2,24-13-6-11(17)5-12(18)7-13)9-19-15(23)20-4-3-10(8-20)14(21)22/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyRNUFDNPQSSPREC-UHFFFAOYSA-N
XLogP2.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031585
(3R)-1-[(2-ethoxy-2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 104985172
1-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000719
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122017056
(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 104864513
1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011027
1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227780
1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011443
1-[(1-ethylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032278
1-[(2-cyclobutyl-2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 122016418
1-[(3-ethoxy-3-oxopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031772

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122013884) is 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)(CNC(=O)N1CCC(C(=O)O)C1)Oc1cc(F)cc(F)c1.
What is the InChIKey of 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RNUFDNPQSSPREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-16(2,24-13-6-11(17)5-12(18)7-13)9-19-15(23)20-4-3-10(8-20)14(21)22/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122013884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).