methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate

C16H17NO3 — CID 164884512

IUPACmethyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
SMILESCOC(=O)[C@H](CCc1ccccc1)n1cccc1C=O
InChIInChI=1S/C16H17NO3/c1-20-16(19)15(17-11-5-8-14(17)12-18)10-9-13-6-3-2-4-7-13/h2-8,11-12,15H,9-10H2,1H3/t15-/m0/s1
InChIKeyOJKZUWYARJYXRV-HNNXBMFYSA-N
MW271.32 g/mol
LogP2.65
Rot. Bonds6

About methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate

methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate (PubChem CID 164884512) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
PubChem CID164884512
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
SMILESCOC(=O)[C@H](CCc1ccccc1)n1cccc1C=O
InChIInChI=1S/C16H17NO3/c1-20-16(19)15(17-11-5-8-14(17)12-18)10-9-13-6-3-2-4-7-13/h2-8,11-12,15H,9-10H2,1H3/t15-/m0/s1
InChIKeyOJKZUWYARJYXRV-HNNXBMFYSA-N
XLogP2.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate
CID 164884511
1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde
CID 142729861
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
1-(3-phenylpropanoyl)pyrrole-2-carbaldehyde
CID 82062186
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
2-(2-formylpyrrol-1-yl)heptanedioic acid
CID 88796877
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate?
The IUPAC name of methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate (CID 164884512) is methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate is COC(=O)[C@H](CCc1ccccc1)n1cccc1C=O.
What is the InChIKey of methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate?
The InChIKey is OJKZUWYARJYXRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-16(19)15(17-11-5-8-14(17)12-18)10-9-13-6-3-2-4-7-13/h2-8,11-12,15H,9-10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate?
methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate has a molecular weight of 271.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate is sourced from PubChem (CID 164884512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).