methyl (2S)-2-(3-phenylpropoxy)propanoate

C13H18O3 — CID 103337960

IUPACmethyl (2S)-2-(3-phenylpropoxy)propanoate
SMILESCOC(=O)[C@H](C)OCCCc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(13(14)15-2)16-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyAZSJAJQOIHLUCG-NSHDSACASA-N
MW222.28 g/mol
LogP2.20
Rot. Bonds6

About methyl (2S)-2-(3-phenylpropoxy)propanoate

methyl (2S)-2-(3-phenylpropoxy)propanoate (PubChem CID 103337960) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2S)-2-(3-phenylpropoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-phenylpropoxy)propanoate
PubChem CID103337960
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2S)-2-(3-phenylpropoxy)propanoate
SMILESCOC(=O)[C@H](C)OCCCc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(13(14)15-2)16-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/t11-/m0/s1
InChIKeyAZSJAJQOIHLUCG-NSHDSACASA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
3-phenylpropyl 3-amino-2-methoxypropanoate
CID 114144556
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl 2-(1-bromoethyl)-5-phenylpentanoate
CID 175234788
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
4-(3-phenylpropoxy)pentan-2-ol
CID 64720180
tert-butyl 3-phenylpropyl carbonate
CID 24789021
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
3-(3-phenylpropoxy)pentanoic acid
CID 114992417
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-phenylpropoxy)propanoate?
The IUPAC name of methyl (2S)-2-(3-phenylpropoxy)propanoate (CID 103337960) is methyl (2S)-2-(3-phenylpropoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-phenylpropoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(3-phenylpropoxy)propanoate is COC(=O)[C@H](C)OCCCc1ccccc1.
What is the InChIKey of methyl (2S)-2-(3-phenylpropoxy)propanoate?
The InChIKey is AZSJAJQOIHLUCG-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O3/c1-11(13(14)15-2)16-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(3-phenylpropoxy)propanoate?
methyl (2S)-2-(3-phenylpropoxy)propanoate has a molecular weight of 222.28 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-phenylpropoxy)propanoate is sourced from PubChem (CID 103337960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).