methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate

C15H14ClFN2O3 — CID 97242583

IUPACmethyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H14ClFN2O3/c1-22-15(21)13(6-9-2-4-11(17)5-3-9)19-14(20)12-7-10(16)8-18-12/h2-5,7-8,13,18H,6H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyPAEDBBNGXPXGBH-CYBMUJFWSA-N
MW324.74 g/mol
LogP2.32
Rot. Bonds5

About methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate

methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 97242583) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID97242583
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Namemethyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H14ClFN2O3/c1-22-15(21)13(6-9-2-4-11(17)5-3-9)19-14(20)12-7-10(16)8-18-12/h2-5,7-8,13,18H,6H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyPAEDBBNGXPXGBH-CYBMUJFWSA-N
XLogP2.32
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
CID 43422679
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63307372
4-chloro-N'-[2-(4-fluorophenyl)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31726060
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
CID 3758164
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 97242583) is methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is PAEDBBNGXPXGBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-22-15(21)13(6-9-2-4-11(17)5-3-9)19-14(20)12-7-10(16)8-18-12/h2-5,7-8,13,18H,6H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 324.74 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 97242583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).