methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate

C16H17FN2O3 — CID 99837242

IUPACmethyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccn1C)c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3/c1-19-9-3-4-14(19)15(20)18-10-13(16(21)22-2)11-5-7-12(17)8-6-11/h3-9,13H,10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyBIVAZOVCTIFLEB-CYBMUJFWSA-N
MW304.32 g/mol
LogP1.85
Rot. Bonds5

About methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate

methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate (PubChem CID 99837242) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate
PubChem CID99837242
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Namemethyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccn1C)c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3/c1-19-9-3-4-14(19)15(20)18-10-13(16(21)22-2)11-5-7-12(17)8-6-11/h3-9,13H,10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyBIVAZOVCTIFLEB-CYBMUJFWSA-N
XLogP1.85
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 62883509
(3R)-3-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97315397
methyl (2R)-2-(4-fluorophenyl)-3-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoate
CID 99837247
N-(2-hydroxy-2-phenylethyl)-1-methylpyrrole-2-carboxamide
CID 43391337
(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 107833498
methyl (2R)-2-(4-fluorophenyl)-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoate
CID 99837257
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 43304252
methyl 3-(cyclopropylamino)-2-(4-fluorophenyl)propanoate
CID 117245047
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
N-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]ethyl]-1-methylpyrrole-2-carboxamide
CID 39976491

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate (CID 99837242) is methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate is COC(=O)[C@H](CNC(=O)c1cccn1C)c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate?
The InChIKey is BIVAZOVCTIFLEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-19-9-3-4-14(19)15(20)18-10-13(16(21)22-2)11-5-7-12(17)8-6-11/h3-9,13H,10H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate?
methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate has a molecular weight of 304.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 99837242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).