2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid

C13H21F2NO2 — CID 114224324

IUPAC2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1CC1CCCC(F)(F)C1
InChIInChI=1S/C13H21F2NO2/c14-13(15)5-1-3-10(8-13)9-16-6-2-4-11(16)7-12(17)18/h10-11H,1-9H2,(H,17,18)
InChIKeyMLAXVGSXNZUSPX-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.75
Rot. Bonds4

About 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid

2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 114224324) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid
PubChem CID114224324
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1CC1CCCC(F)(F)C1
InChIInChI=1S/C13H21F2NO2/c14-13(15)5-1-3-10(8-13)9-16-6-2-4-11(16)7-12(17)18/h10-11H,1-9H2,(H,17,18)
InChIKeyMLAXVGSXNZUSPX-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid (CID 114224324) is 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1CC1CCCC(F)(F)C1.
What is the InChIKey of 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is MLAXVGSXNZUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2/c14-13(15)5-1-3-10(8-13)9-16-6-2-4-11(16)7-12(17)18/h10-11H,1-9H2,(H,17,18).
What are the key properties of 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 261.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,3-difluorocyclohexyl)methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 114224324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).