(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide

C19H27NO2 — CID 98751125

IUPAC(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H27NO2/c1-11-6-15-16(9-19(2,3)10-17(15)22-11)20-18(21)14-8-12-4-5-13(14)7-12/h6,12-14,16H,4-5,7-10H2,1-3H3,(H,20,21)/t12-,13-,14-,16+/m0/s1
InChIKeyOZLZGUXDBDHJOA-RZLSGREXSA-N
MW301.43 g/mol
LogP4.15
Rot. Bonds2

About (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98751125) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98751125
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H27NO2/c1-11-6-15-16(9-19(2,3)10-17(15)22-11)20-18(21)14-8-12-4-5-13(14)7-12/h6,12-14,16H,4-5,7-10H2,1-3H3,(H,20,21)/t12-,13-,14-,16+/m0/s1
InChIKeyOZLZGUXDBDHJOA-RZLSGREXSA-N
XLogP4.15
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2R)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)piperidine-2-carboxamide
CID 104913159
(5R)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 124877407
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
CID 94004654
4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 55782819
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 106853310
2-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43713733
3-(hydroxymethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrrolidine-1-carboxamide
CID 111443717
1-(2,4-dimethylphenyl)sulfonyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)piperidine-4-carboxamide
CID 55782556
2-(3,4,5-trimethoxyphenyl)-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide
CID 51958779

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (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) is (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OZLZGUXDBDHJOA-RZLSGREXSA-N. The full InChI is InChI=1S/C19H27NO2/c1-11-6-15-16(9-19(2,3)10-17(15)22-11)20-18(21)14-8-12-4-5-13(14)7-12/h6,12-14,16H,4-5,7-10H2,1-3H3,(H,20,21)/t12-,13-,14-,16+/m0/s1.
What are the key properties of (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98751125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).