[(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate

C19H27NO3 — CID 91050982

IUPAC[(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCC(C)[C@H]1C(OC(=O)c2ccc3c(c2)CCO3)C[C@H](N)C[C@H]1C
InChIInChI=1S/C19H27NO3/c1-11(2)18-12(3)8-15(20)10-17(18)23-19(21)14-4-5-16-13(9-14)6-7-22-16/h4-5,9,11-12,15,17-18H,6-8,10,20H2,1-3H3/t12-,15-,17?,18-/m1/s1
InChIKeyREXWJXANMKKWQR-SSDNWXJISA-N
MW317.43 g/mol
LogP3.18
Rot. Bonds3

About [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate

[(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 91050982) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID91050982
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCC(C)[C@H]1C(OC(=O)c2ccc3c(c2)CCO3)C[C@H](N)C[C@H]1C
InChIInChI=1S/C19H27NO3/c1-11(2)18-12(3)8-15(20)10-17(18)23-19(21)14-4-5-16-13(9-14)6-7-22-16/h4-5,9,11-12,15,17-18H,6-8,10,20H2,1-3H3/t12-,15-,17?,18-/m1/s1
InChIKeyREXWJXANMKKWQR-SSDNWXJISA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

(4,4-dimethyl-2-oxooxolan-3-yl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 102563693
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908097
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
CID 116920551
(2-methoxyphenyl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 47160994
N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65191054
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylic acid
CID 116918567
pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 75453200
methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate
CID 116922177
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79188551

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate (CID 91050982) is [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate is CC(C)[C@H]1C(OC(=O)c2ccc3c(c2)CCO3)C[C@H](N)C[C@H]1C.
What is the InChIKey of [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is REXWJXANMKKWQR-SSDNWXJISA-N. The full InChI is InChI=1S/C19H27NO3/c1-11(2)18-12(3)8-15(20)10-17(18)23-19(21)14-4-5-16-13(9-14)6-7-22-16/h4-5,9,11-12,15,17-18H,6-8,10,20H2,1-3H3/t12-,15-,17?,18-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate?
[(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-amino-3-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 91050982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).