[(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen

C12H23F3N2O — CID 153329613

IUPAC[(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen
SMILESCC.N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)CC1F.[H][H]
InChIInChI=1S/C10H15F3N2O.C2H6.H2/c11-7-4-15(5-8(7)14)9(16)6-1-2-10(12,13)3-6;1-2;/h6-8H,1-5,14H2;1-2H3;1H/t6?,7?,8-;;/m1../s1
InChIKeyRBFVYYQBDLKKGT-QNVVQLTHSA-N
MW268.32 g/mol
LogP2.20
Rot. Bonds1

About [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen

[(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen (PubChem CID 153329613) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen.

Molecular Properties

Compound Name[(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen
PubChem CID153329613
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name[(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen
SMILESCC.N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)CC1F.[H][H]
InChIInChI=1S/C10H15F3N2O.C2H6.H2/c11-7-4-15(5-8(7)14)9(16)6-1-2-10(12,13)3-6;1-2;/h6-8H,1-5,14H2;1-2H3;1H/t6?,7?,8-;;/m1../s1
InChIKeyRBFVYYQBDLKKGT-QNVVQLTHSA-N
XLogP2.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen?
The IUPAC name of [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen (CID 153329613) is [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen.
What is the SMILES notation for [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen?
The canonical SMILES for [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen is CC.N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)CC1F.[H][H].
What is the InChIKey of [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen?
The InChIKey is RBFVYYQBDLKKGT-QNVVQLTHSA-N. The full InChI is InChI=1S/C10H15F3N2O.C2H6.H2/c11-7-4-15(5-8(7)14)9(16)6-1-2-10(12,13)3-6;1-2;/h6-8H,1-5,14H2;1-2H3;1H/t6?,7?,8-;;/m1../s1.
What are the key properties of [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen?
[(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen has a molecular weight of 268.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclopentyl)methanone;ethane;molecular hydrogen is sourced from PubChem (CID 153329613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).