3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

C12H19F2NO3 — CID 66900267

IUPAC3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H19F2NO3/c13-12(14)4-1-8(2-5-12)10(16)9-3-6-15(7-9)11(17)18/h8-10,16H,1-7H2,(H,17,18)
InChIKeyMLDWPMHXFQYYEQ-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.17
Rot. Bonds2

About 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 66900267) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID66900267
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H19F2NO3/c13-12(14)4-1-8(2-5-12)10(16)9-3-6-15(7-9)11(17)18/h8-10,16H,1-7H2,(H,17,18)
InChIKeyMLDWPMHXFQYYEQ-UHFFFAOYSA-N
XLogP2.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (CID 66900267) is 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(C(O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MLDWPMHXFQYYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c13-12(14)4-1-8(2-5-12)10(16)9-3-6-15(7-9)11(17)18/h8-10,16H,1-7H2,(H,17,18).
What are the key properties of 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 263.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66900267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).