[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C14H20N2OS — CID 81469860

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESN[C@@H]1CCN(C(=O)c2cc3c(s2)CCCCC3)C1
InChIInChI=1S/C14H20N2OS/c15-11-6-7-16(9-11)14(17)13-8-10-4-2-1-3-5-12(10)18-13/h8,11H,1-7,9,15H2/t11-/m1/s1
InChIKeyCYOAEIYFZBNYGA-LLVKDONJSA-N
MW264.39 g/mol
LogP2.19
Rot. Bonds1

About [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 81469860) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID81469860
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESN[C@@H]1CCN(C(=O)c2cc3c(s2)CCCCC3)C1
InChIInChI=1S/C14H20N2OS/c15-11-6-7-16(9-11)14(17)13-8-10-4-2-1-3-5-12(10)18-13/h8,11H,1-7,9,15H2/t11-/m1/s1
InChIKeyCYOAEIYFZBNYGA-LLVKDONJSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 119410327
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
(3-aminopiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 119378375
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114801244
[(3R)-3-aminopyrrolidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 113282290
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 154852601
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115966301

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 81469860) is [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is N[C@@H]1CCN(C(=O)c2cc3c(s2)CCCCC3)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is CYOAEIYFZBNYGA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-11-6-7-16(9-11)14(17)13-8-10-4-2-1-3-5-12(10)18-13/h8,11H,1-7,9,15H2/t11-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 264.39 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 81469860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).