[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

C17H26N2O3 — CID 127248010

IUPAC[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CCC(O)(CN(C)C)C1)CCCC2
InChIInChI=1S/C17H26N2O3/c1-12-15(13-6-4-5-7-14(13)22-12)16(20)19-9-8-17(21,11-19)10-18(2)3/h21H,4-11H2,1-3H3
InChIKeyORHCOZWOQLXVGJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.61
Rot. Bonds3

About [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (PubChem CID 127248010) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
PubChem CID127248010
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CCC(O)(CN(C)C)C1)CCCC2
InChIInChI=1S/C17H26N2O3/c1-12-15(13-6-4-5-7-14(13)22-12)16(20)19-9-8-17(21,11-19)10-18(2)3/h21H,4-11H2,1-3H3
InChIKeyORHCOZWOQLXVGJ-UHFFFAOYSA-N
XLogP1.61
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (CID 127248010) is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is Cc1oc2c(c1C(=O)N1CCC(O)(CN(C)C)C1)CCCC2.
What is the InChIKey of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The InChIKey is ORHCOZWOQLXVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-15(13-6-4-5-7-14(13)22-12)16(20)19-9-8-17(21,11-19)10-18(2)3/h21H,4-11H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone has a molecular weight of 306.41 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 127248010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).