methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate

C18H19NO5S — CID 7887288

IUPACmethyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H19NO5S/c1-23-17(21)12-6-8-19(9-7-12)16(20)11-24-18(22)15-10-13-4-2-3-5-14(13)25-15/h2-5,10,12H,6-9,11H2,1H3
InChIKeyIPYBATJCSHSNAV-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.47
Rot. Bonds4

About methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate

methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate (PubChem CID 7887288) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate
PubChem CID7887288
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H19NO5S/c1-23-17(21)12-6-8-19(9-7-12)16(20)11-24-18(22)15-10-13-4-2-3-5-14(13)25-15/h2-5,10,12H,6-9,11H2,1H3
InChIKeyIPYBATJCSHSNAV-UHFFFAOYSA-N
XLogP2.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate (CID 7887288) is methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate?
The InChIKey is IPYBATJCSHSNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-23-17(21)12-6-8-19(9-7-12)16(20)11-24-18(22)15-10-13-4-2-3-5-14(13)25-15/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7887288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).