3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide

C17H26N2O3 — CID 111443717

IUPAC3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)N1CCC(CO)C1
InChIInChI=1S/C17H26N2O3/c1-11-6-13-14(7-17(2,3)8-15(13)22-11)18-16(21)19-5-4-12(9-19)10-20/h6,12,14,20H,4-5,7-10H2,1-3H3,(H,18,21)
InChIKeyOSIYKUGQOSTPDW-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.63
Rot. Bonds2

About 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide (PubChem CID 111443717) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide
PubChem CID111443717
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)N1CCC(CO)C1
InChIInChI=1S/C17H26N2O3/c1-11-6-13-14(7-17(2,3)8-15(13)22-11)18-16(21)19-5-4-12(9-19)10-20/h6,12,14,20H,4-5,7-10H2,1-3H3,(H,18,21)
InChIKeyOSIYKUGQOSTPDW-UHFFFAOYSA-N
XLogP2.63
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide
CID 94118955
(2R)-4-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]morpholine-2,4-dicarboxamide
CID 94397689
2,2,2-trifluoro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 62491984
2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid
CID 104569405
5-amino-4-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 82013757
4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 55782819
(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98751125
2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 106853310
3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 55844841
1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
CID 51952021
1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
CID 124617007
2-(4-acetylphenoxy)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 55782492

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide (CID 111443717) is 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is OSIYKUGQOSTPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-11-6-13-14(7-17(2,3)8-15(13)22-11)18-16(21)19-5-4-12(9-19)10-20/h6,12,14,20H,4-5,7-10H2,1-3H3,(H,18,21).
What are the key properties of 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).