ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C18H29N3O6S — CID 74228058

IUPACethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)CCCNC(=S)N1CCC(N2C(=O)OC[C@H]2C(=O)OCC)CC1
InChIInChI=1S/C18H29N3O6S/c1-3-25-15(22)6-5-9-19-17(28)20-10-7-13(8-11-20)21-14(12-27-18(21)24)16(23)26-4-2/h13-14H,3-12H2,1-2H3,(H,19,28)/t14-/m0/s1
InChIKeyOOTJFAINKKGEEC-AWEZNQCLSA-N
MW415.51 g/mol
LogP1.05
Rot. Bonds8

About ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 74228058) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID74228058
Molecular FormulaC18H29N3O6S
Molecular Weight415.51 g/mol
Exact Mass415.18
IUPAC Nameethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)CCCNC(=S)N1CCC(N2C(=O)OC[C@H]2C(=O)OCC)CC1
InChIInChI=1S/C18H29N3O6S/c1-3-25-15(22)6-5-9-19-17(28)20-10-7-13(8-11-20)21-14(12-27-18(21)24)16(23)26-4-2/h13-14H,3-12H2,1-2H3,(H,19,28)/t14-/m0/s1
InChIKeyOOTJFAINKKGEEC-AWEZNQCLSA-N
XLogP1.05
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 74228058) is ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is CCOC(=O)CCCNC(=S)N1CCC(N2C(=O)OC[C@H]2C(=O)OCC)CC1.
What is the InChIKey of ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is OOTJFAINKKGEEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O6S/c1-3-25-15(22)6-5-9-19-17(28)20-10-7-13(8-11-20)21-14(12-27-18(21)24)16(23)26-4-2/h13-14H,3-12H2,1-2H3,(H,19,28)/t14-/m0/s1.
What are the key properties of ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).