3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

C12H18F2N2O3 — CID 107323628

IUPAC3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H18F2N2O3/c13-12(14)3-1-8(2-4-12)9(17)16-6-5-11(15,7-16)10(18)19/h8H,1-7,15H2,(H,18,19)
InChIKeyZLBVLOPATKXEDK-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.83
Rot. Bonds2

About 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid

3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323628) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
PubChem CID107323628
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H18F2N2O3/c13-12(14)3-1-8(2-4-12)9(17)16-6-5-11(15,7-16)10(18)19/h8H,1-7,15H2,(H,18,19)
InChIKeyZLBVLOPATKXEDK-UHFFFAOYSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid (CID 107323628) is 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZLBVLOPATKXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c13-12(14)3-1-8(2-4-12)9(17)16-6-5-11(15,7-16)10(18)19/h8H,1-7,15H2,(H,18,19).
What are the key properties of 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).