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

C17H26N2O3 — CID 124989028

IUPAC[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CC[C@@](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/t17-/m1/s1
InChIKeyORHCOZWOQLXVGJ-QGZVFWFLSA-N
MW306.41 g/mol
LogP1.61
Rot. Bonds3

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

[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (PubChem CID 124989028) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
PubChem CID124989028
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CC[C@@](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/t17-/m1/s1
InChIKeyORHCOZWOQLXVGJ-QGZVFWFLSA-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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Related Compounds

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 127248010
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 125004519
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 95722292
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99931569
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1,2-dimethylindol-3-yl)methanone
CID 124996348
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[3-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 118782589
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 95706997
[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126431559
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-hydroxy-1,2-dimethylindol-3-yl)methanone
CID 56900158
1-cyclopropyl-3-[3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]-4-methylpyridin-2-one
CID 172656509
4-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 95720033
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
CID 110123275

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The IUPAC name of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (CID 124989028) is [(3R)-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 [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is Cc1oc2c(c1C(=O)N1CC[C@@](O)(CN(C)C)C1)CCCC2.
What is the InChIKey of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The InChIKey is ORHCOZWOQLXVGJ-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
[(3R)-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 [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 124989028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).