[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

C15H24N2O3S — CID 70706778

IUPAC[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)s1
InChIInChI=1S/C15H24N2O3S/c1-16(2)6-11-7-17(8-12(11)9-18)15(19)14-5-4-13(21-14)10-20-3/h4-5,11-12,18H,6-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyIHXFUWNGIDTGKS-VXGBXAGGSA-N
MW312.44 g/mol
LogP1.14
Rot. Bonds6

About [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 70706778) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID70706778
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)s1
InChIInChI=1S/C15H24N2O3S/c1-16(2)6-11-7-17(8-12(11)9-18)15(19)14-5-4-13(21-14)10-20-3/h4-5,11-12,18H,6-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyIHXFUWNGIDTGKS-VXGBXAGGSA-N
XLogP1.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 70706778) is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccc(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)s1.
What is the InChIKey of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is IHXFUWNGIDTGKS-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-16(2)6-11-7-17(8-12(11)9-18)15(19)14-5-4-13(21-14)10-20-3/h4-5,11-12,18H,6-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 312.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 70706778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).