methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C16H24N2O6 — CID 74225539

IUPACmethyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESC=CCOCCC(=O)N1CCC(N2C(=O)OC[C@H]2C(=O)OC)CC1
InChIInChI=1S/C16H24N2O6/c1-3-9-23-10-6-14(19)17-7-4-12(5-8-17)18-13(15(20)22-2)11-24-16(18)21/h3,12-13H,1,4-11H2,2H3/t13-/m0/s1
InChIKeyKFGLZQZUBIMCMO-ZDUSSCGKSA-N
MW340.38 g/mol
LogP0.56
Rot. Bonds7

About methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 74225539) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID74225539
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Namemethyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESC=CCOCCC(=O)N1CCC(N2C(=O)OC[C@H]2C(=O)OC)CC1
InChIInChI=1S/C16H24N2O6/c1-3-9-23-10-6-14(19)17-7-4-12(5-8-17)18-13(15(20)22-2)11-24-16(18)21/h3,12-13H,1,4-11H2,2H3/t13-/m0/s1
InChIKeyKFGLZQZUBIMCMO-ZDUSSCGKSA-N
XLogP0.56
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 74225539) is methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is C=CCOCCC(=O)N1CCC(N2C(=O)OC[C@H]2C(=O)OC)CC1.
What is the InChIKey of methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is KFGLZQZUBIMCMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-3-9-23-10-6-14(19)17-7-4-12(5-8-17)18-13(15(20)22-2)11-24-16(18)21/h3,12-13H,1,4-11H2,2H3/t13-/m0/s1.
What are the key properties of methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-oxo-3-[1-(3-prop-2-enoxypropanoyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74225539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).