ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate

C23H28N2O5S — CID 134786931

IUPACethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](O)C(=O)N(C(C)C)C12CCN(C(=O)c1cc3ccccc3s1)CC2
InChIInChI=1S/C23H28N2O5S/c1-4-30-22(29)18-19(26)21(28)25(14(2)3)23(18)9-11-24(12-10-23)20(27)17-13-15-7-5-6-8-16(15)31-17/h5-8,13-14,18-19,26H,4,9-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyYVXTTWMLDVIQFS-RTBURBONSA-N
MW444.55 g/mol
LogP2.67
Rot. Bonds4

About ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate

ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 134786931) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID134786931
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](O)C(=O)N(C(C)C)C12CCN(C(=O)c1cc3ccccc3s1)CC2
InChIInChI=1S/C23H28N2O5S/c1-4-30-22(29)18-19(26)21(28)25(14(2)3)23(18)9-11-24(12-10-23)20(27)17-13-15-7-5-6-8-16(15)31-17/h5-8,13-14,18-19,26H,4,9-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyYVXTTWMLDVIQFS-RTBURBONSA-N
XLogP2.67
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 134786931) is ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate is CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C(C)C)C12CCN(C(=O)c1cc3ccccc3s1)CC2.
What is the InChIKey of ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is YVXTTWMLDVIQFS-RTBURBONSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-30-22(29)18-19(26)21(28)25(14(2)3)23(18)9-11-24(12-10-23)20(27)17-13-15-7-5-6-8-16(15)31-17/h5-8,13-14,18-19,26H,4,9-12H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate?
ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 134786931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).