methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate

C17H19NO3 — CID 102183908

IUPACmethyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
SMILESC=CCOc1ccc(C[C@@H](C(=O)OC)n2cccc2)cc1
InChIInChI=1S/C17H19NO3/c1-3-12-21-15-8-6-14(7-9-15)13-16(17(19)20-2)18-10-4-5-11-18/h3-11,16H,1,12-13H2,2H3/t16-/m0/s1
InChIKeyNNWDUUBGZJCUQY-INIZCTEOSA-N
MW285.34 g/mol
LogP3.01
Rot. Bonds7

About methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate

methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate (PubChem CID 102183908) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
PubChem CID102183908
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
SMILESC=CCOc1ccc(C[C@@H](C(=O)OC)n2cccc2)cc1
InChIInChI=1S/C17H19NO3/c1-3-12-21-15-8-6-14(7-9-15)13-16(17(19)20-2)18-10-4-5-11-18/h3-11,16H,1,12-13H2,2H3/t16-/m0/s1
InChIKeyNNWDUUBGZJCUQY-INIZCTEOSA-N
XLogP3.01
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
ethyl 3-(4-hydroxyphenyl)-2-pyrrol-1-ylpropanoate
CID 18625802
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90134477
methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
methyl (2R)-2-pyrrol-1-ylbutanoate
CID 100793863
N-ethyl-1-(4-prop-2-enoxyphenyl)propan-2-amine
CID 115494903
3-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 54868947
(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one
CID 160834749
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate?
The IUPAC name of methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate (CID 102183908) is methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate?
The canonical SMILES for methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate is C=CCOc1ccc(C[C@@H](C(=O)OC)n2cccc2)cc1.
What is the InChIKey of methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate?
The InChIKey is NNWDUUBGZJCUQY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-12-21-15-8-6-14(7-9-15)13-16(17(19)20-2)18-10-4-5-11-18/h3-11,16H,1,12-13H2,2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate?
methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate has a molecular weight of 285.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate is sourced from PubChem (CID 102183908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).