[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate

C18H23NO4 — CID 100700693

IUPAC[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate
SMILESC=C(C)[C@H]1OCC[C@H]1C(=O)O[C@@H](C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C18H23NO4/c1-11(2)17-16(8-9-22-17)18(21)23-12(3)14-6-5-7-15(10-14)19-13(4)20/h5-7,10,12,16-17H,1,8-9H2,2-4H3,(H,19,20)/t12-,16+,17+/m0/s1
InChIKeyMSYSLGFQSRHGJH-JCURWCKSSA-N
MW317.39 g/mol
LogP3.23
Rot. Bonds5

About [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate

[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate (PubChem CID 100700693) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate
PubChem CID100700693
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate
SMILESC=C(C)[C@H]1OCC[C@H]1C(=O)O[C@@H](C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C18H23NO4/c1-11(2)17-16(8-9-22-17)18(21)23-12(3)14-6-5-7-15(10-14)19-13(4)20/h5-7,10,12,16-17H,1,8-9H2,2-4H3,(H,19,20)/t12-,16+,17+/m0/s1
InChIKeyMSYSLGFQSRHGJH-JCURWCKSSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetamidophenyl)ethyl 8-oxononanoate
CID 75456297
[(1S)-1-(3-acetamidophenyl)ethyl] (3R,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 124858612
(2R,3R)-N-(3-acetamidophenyl)-3-methyloxolane-2-carboxamide
CID 124591887
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
N-[1-(3-acetamidophenyl)ethyl]oxolane-2-carboxamide
CID 46580355
1-(3-acetamidophenyl)ethyl 2-phenylsulfanylpropanoate
CID 86825391
1-(3-acetamidophenyl)ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 75395078
2-[1-(3-acetamidophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103240431
bis[1-[3-(prop-2-enoxycarbonylamino)phenyl]ethyl] carbonate
CID 139741048
N-[3-[1-[1-(oxolan-2-yl)propylamino]ethyl]phenyl]acetamide
CID 75483028
(2R,3S)-N-[3-(1-methoxyethyl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120930391
N-[3-[1-[[(1S)-1-cyclopentylethyl]amino]ethyl]phenyl]acetamide
CID 81386672

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate?
The IUPAC name of [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate (CID 100700693) is [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate?
The canonical SMILES for [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate is C=C(C)[C@H]1OCC[C@H]1C(=O)O[C@@H](C)c1cccc(NC(C)=O)c1.
What is the InChIKey of [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate?
The InChIKey is MSYSLGFQSRHGJH-JCURWCKSSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)17-16(8-9-22-17)18(21)23-12(3)14-6-5-7-15(10-14)19-13(4)20/h5-7,10,12,16-17H,1,8-9H2,2-4H3,(H,19,20)/t12-,16+,17+/m0/s1.
What are the key properties of [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate?
[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate is sourced from PubChem (CID 100700693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).