butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C19H31FN2O4 — CID 176629094

IUPACbutyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](N)C12CCC(F)(CC1)CC2
InChIInChI=1S/C19H31FN2O4/c1-2-3-10-26-17(25)14-11-13(23)12-22(14)16(24)15(21)18-4-7-19(20,8-5-18)9-6-18/h13-15,23H,2-12,21H2,1H3/t13-,14+,15+,18?,19?/m1/s1
InChIKeyAMVSIWBCBOLELK-OCWVDJPHSA-N
MW370.47 g/mol
LogP1.68
Rot. Bonds6

About butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176629094) has the molecular formula C19H31FN2O4 and a molecular weight of 370.47 g/mol. Its IUPAC name is butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID176629094
Molecular FormulaC19H31FN2O4
Molecular Weight370.47 g/mol
Exact Mass370.23
IUPAC Namebutyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](N)C12CCC(F)(CC1)CC2
InChIInChI=1S/C19H31FN2O4/c1-2-3-10-26-17(25)14-11-13(23)12-22(14)16(24)15(21)18-4-7-19(20,8-5-18)9-6-18/h13-15,23H,2-12,21H2,1H3/t13-,14+,15+,18?,19?/m1/s1
InChIKeyAMVSIWBCBOLELK-OCWVDJPHSA-N
XLogP1.68
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176629094) is butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](N)C12CCC(F)(CC1)CC2.
What is the InChIKey of butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is AMVSIWBCBOLELK-OCWVDJPHSA-N. The full InChI is InChI=1S/C19H31FN2O4/c1-2-3-10-26-17(25)14-11-13(23)12-22(14)16(24)15(21)18-4-7-19(20,8-5-18)9-6-18/h13-15,23H,2-12,21H2,1H3/t13-,14+,15+,18?,19?/m1/s1.
What are the key properties of butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176629094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).