methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate

C16H19NO3S — CID 79835980

IUPACmethyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H19NO3S/c1-20-16(19)12-7-4-5-9-17(12)15(18)14-10-11-6-2-3-8-13(11)21-14/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3/t12-,14?/m1/s1
InChIKeyLGHMNSWQLMBLIL-PUODRLBUSA-N
MW305.40 g/mol
LogP2.26
Rot. Bonds2

About methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate

methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate (PubChem CID 79835980) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
PubChem CID79835980
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H19NO3S/c1-20-16(19)12-7-4-5-9-17(12)15(18)14-10-11-6-2-3-8-13(11)21-14/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3/t12-,14?/m1/s1
InChIKeyLGHMNSWQLMBLIL-PUODRLBUSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate (CID 79835980) is methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1C(=O)C1Cc2ccccc2S1.
What is the InChIKey of methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is LGHMNSWQLMBLIL-PUODRLBUSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-16(19)12-7-4-5-9-17(12)15(18)14-10-11-6-2-3-8-13(11)21-14/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3/t12-,14?/m1/s1.
What are the key properties of methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 79835980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).