(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide

C17H25N3O3 — CID 94118955

IUPAC(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)N1CC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H25N3O3/c1-10-6-12-13(7-17(2,3)8-14(12)23-10)19-16(22)20-5-4-11(9-20)15(18)21/h6,11,13H,4-5,7-9H2,1-3H3,(H2,18,21)(H,19,22)/t11-,13+/m1/s1
InChIKeyJHAMYHCXUKJTNH-YPMHNXCESA-N
MW319.41 g/mol
LogP2.12
Rot. Bonds2

About (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide

(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide (PubChem CID 94118955) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide
PubChem CID94118955
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)N1CC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H25N3O3/c1-10-6-12-13(7-17(2,3)8-14(12)23-10)19-16(22)20-5-4-11(9-20)15(18)21/h6,11,13H,4-5,7-9H2,1-3H3,(H2,18,21)(H,19,22)/t11-,13+/m1/s1
InChIKeyJHAMYHCXUKJTNH-YPMHNXCESA-N
XLogP2.12
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]morpholine-2,4-dicarboxamide
CID 94397689
3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide
CID 111443717
4-benzoyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)piperidine-1-carboxamide
CID 55809321
1-[4-(trifluoromethyl)benzoyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)piperidine-4-carboxamide
CID 55782690
(E)-3-cyclopropyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]but-2-enamide
CID 97456167
5-amino-4-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 82013757
2,2,2-trifluoro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 62491984
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide
CID 48509988
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 55782819

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide (CID 94118955) is (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide is Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)N1CC[C@@H](C(N)=O)C1.
What is the InChIKey of (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide?
The InChIKey is JHAMYHCXUKJTNH-YPMHNXCESA-N. The full InChI is InChI=1S/C17H25N3O3/c1-10-6-12-13(7-17(2,3)8-14(12)23-10)19-16(22)20-5-4-11(9-20)15(18)21/h6,11,13H,4-5,7-9H2,1-3H3,(H2,18,21)(H,19,22)/t11-,13+/m1/s1.
What are the key properties of (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide?
(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide has a molecular weight of 319.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 94118955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).