methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate

C26H25FN2O4 — CID 42238515

IUPACmethyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1ccccc1O
InChIInChI=1S/C26H25FN2O4/c1-33-26(32)23-14-22(16-29(23)15-20-5-2-3-8-24(20)30)28-25(31)18-11-9-17(10-12-18)19-6-4-7-21(27)13-19/h2-13,22-23,30H,14-16H2,1H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyJRSTXHMPEYQJCF-GOTSBHOMSA-N
MW448.49 g/mol
LogP3.74
Rot. Bonds6

About methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 42238515) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID42238515
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Namemethyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1ccccc1O
InChIInChI=1S/C26H25FN2O4/c1-33-26(32)23-14-22(16-29(23)15-20-5-2-3-8-24(20)30)28-25(31)18-11-9-17(10-12-18)19-6-4-7-21(27)13-19/h2-13,22-23,30H,14-16H2,1H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyJRSTXHMPEYQJCF-GOTSBHOMSA-N
XLogP3.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 42238515) is methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1ccccc1O.
What is the InChIKey of methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is JRSTXHMPEYQJCF-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-33-26(32)23-14-22(16-29(23)15-20-5-2-3-8-24(20)30)28-25(31)18-11-9-17(10-12-18)19-6-4-7-21(27)13-19/h2-13,22-23,30H,14-16H2,1H3,(H,28,31)/t22-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42238515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).