methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate

C14H17NO2 — CID 135574815

IUPACmethyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N1CC=CC1
InChIInChI=1S/C14H17NO2/c1-17-14(16)13(15-9-5-6-10-15)11-12-7-3-2-4-8-12/h2-8,13H,9-11H2,1H3/t13-/m1/s1
InChIKeyLJVKDKHSQICJFR-CYBMUJFWSA-N
MW231.30 g/mol
LogP1.64
Rot. Bonds4

About methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate

methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate (PubChem CID 135574815) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
PubChem CID135574815
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N1CC=CC1
InChIInChI=1S/C14H17NO2/c1-17-14(16)13(15-9-5-6-10-15)11-12-7-3-2-4-8-12/h2-8,13H,9-11H2,1H3/t13-/m1/s1
InChIKeyLJVKDKHSQICJFR-CYBMUJFWSA-N
XLogP1.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
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CID 20833938
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
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 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
CID 2101098
methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate
CID 87899013
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
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
methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-3-(4-phenylmethoxyphenyl)propanoate
CID 90473838

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate (CID 135574815) is methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)N1CC=CC1.
What is the InChIKey of methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate?
The InChIKey is LJVKDKHSQICJFR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-14(16)13(15-9-5-6-10-15)11-12-7-3-2-4-8-12/h2-8,13H,9-11H2,1H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate?
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate has a molecular weight of 231.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 135574815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).