methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate

C17H20N2O3 — CID 2101098

IUPACmethyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1c(C)cc(C(N)=O)c1C
InChIInChI=1S/C17H20N2O3/c1-11-9-14(16(18)20)12(2)19(11)15(17(21)22-3)10-13-7-5-4-6-8-13/h4-9,15H,10H2,1-3H3,(H2,18,20)/t15-/m0/s1
InChIKeyNFWCNIFKVRDCQI-HNNXBMFYSA-N
MW300.36 g/mol
LogP2.16
Rot. Bonds5

About methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate

methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate (PubChem CID 2101098) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
PubChem CID2101098
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1c(C)cc(C(N)=O)c1C
InChIInChI=1S/C17H20N2O3/c1-11-9-14(16(18)20)12(2)19(11)15(17(21)22-3)10-13-7-5-4-6-8-13/h4-9,15H,10H2,1-3H3,(H2,18,20)/t15-/m0/s1
InChIKeyNFWCNIFKVRDCQI-HNNXBMFYSA-N
XLogP2.16
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 62109452
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate
CID 22094967
methyl (2S)-3-phenyl-2-[29,30,31,32-tetrahydroxy-23-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,13,19,27-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]propanoate
CID 10843286
methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
CID 102385646
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate (CID 2101098) is methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)n1c(C)cc(C(N)=O)c1C.
What is the InChIKey of methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
The InChIKey is NFWCNIFKVRDCQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-9-14(16(18)20)12(2)19(11)15(17(21)22-3)10-13-7-5-4-6-8-13/h4-9,15H,10H2,1-3H3,(H2,18,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate has a molecular weight of 300.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 2101098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).