[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C17H23NO2S — CID 72929281

IUPAC[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2scc3c2CCCC3)C[C@@]1(O)C1CC1
InChIInChI=1S/C17H23NO2S/c1-11-8-18(10-17(11,20)13-6-7-13)16(19)15-14-5-3-2-4-12(14)9-21-15/h9,11,13,20H,2-8,10H2,1H3/t11-,17+/m1/s1
InChIKeyADNCAIGXEQHRQZ-DIFFPNOSSA-N
MW305.44 g/mol
LogP2.86
Rot. Bonds2

About [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 72929281) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
PubChem CID72929281
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2scc3c2CCCC3)C[C@@]1(O)C1CC1
InChIInChI=1S/C17H23NO2S/c1-11-8-18(10-17(11,20)13-6-7-13)16(19)15-14-5-3-2-4-12(14)9-21-15/h9,11,13,20H,2-8,10H2,1H3/t11-,17+/m1/s1
InChIKeyADNCAIGXEQHRQZ-DIFFPNOSSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (CID 72929281) is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The canonical SMILES for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is C[C@@H]1CN(C(=O)c2scc3c2CCCC3)C[C@@]1(O)C1CC1.
What is the InChIKey of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The InChIKey is ADNCAIGXEQHRQZ-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-11-8-18(10-17(11,20)13-6-7-13)16(19)15-14-5-3-2-4-12(14)9-21-15/h9,11,13,20H,2-8,10H2,1H3/t11-,17+/m1/s1.
What are the key properties of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 305.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 72929281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).