2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid

C14H23FN2O3 — CID 101227058

IUPAC2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid
SMILESN[C@H](C(=O)N1CCC[C@H]1C(F)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H23FN2O3/c15-11(14(19)20)10-7-4-8-17(10)13(18)12(16)9-5-2-1-3-6-9/h9-12H,1-8,16H2,(H,19,20)/t10-,11?,12-/m0/s1
InChIKeyPULBIKPATDWIQJ-PRWSFJOGSA-N
MW286.35 g/mol
LogP1.31
Rot. Bonds4

About 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid

2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid (PubChem CID 101227058) has the molecular formula C14H23FN2O3 and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid
PubChem CID101227058
Molecular FormulaC14H23FN2O3
Molecular Weight286.35 g/mol
Exact Mass286.17
IUPAC Name2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid
SMILESN[C@H](C(=O)N1CCC[C@H]1C(F)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H23FN2O3/c15-11(14(19)20)10-7-4-8-17(10)13(18)12(16)9-5-2-1-3-6-9/h9-12H,1-8,16H2,(H,19,20)/t10-,11?,12-/m0/s1
InChIKeyPULBIKPATDWIQJ-PRWSFJOGSA-N
XLogP1.31
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid (CID 101227058) is 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid is N[C@H](C(=O)N1CCC[C@H]1C(F)C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
The InChIKey is PULBIKPATDWIQJ-PRWSFJOGSA-N. The full InChI is InChI=1S/C14H23FN2O3/c15-11(14(19)20)10-7-4-8-17(10)13(18)12(16)9-5-2-1-3-6-9/h9-12H,1-8,16H2,(H,19,20)/t10-,11?,12-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid?
2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid has a molecular weight of 286.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]-2-fluoroacetic acid is sourced from PubChem (CID 101227058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).