[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate

C19H25NO5 — CID 169079957

IUPAC[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate
SMILESC[C@@H]1CCC(Oc2ccc3c(c2)COC3=O)[C@H]1OC(=O)NC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-11-5-8-15(16(11)25-18(22)20-19(2,3)4)24-13-6-7-14-12(9-13)10-23-17(14)21/h6-7,9,11,15-16H,5,8,10H2,1-4H3,(H,20,22)/t11-,15?,16+/m1/s1
InChIKeyPJRUJEPQICFSNM-KAVGXYGMSA-N
MW347.41 g/mol
LogP3.43
Rot. Bonds3

About [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate

[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate (PubChem CID 169079957) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate
PubChem CID169079957
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate
SMILESC[C@@H]1CCC(Oc2ccc3c(c2)COC3=O)[C@H]1OC(=O)NC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-11-5-8-15(16(11)25-18(22)20-19(2,3)4)24-13-6-7-14-12(9-13)10-23-17(14)21/h6-7,9,11,15-16H,5,8,10H2,1-4H3,(H,20,22)/t11-,15?,16+/m1/s1
InChIKeyPJRUJEPQICFSNM-KAVGXYGMSA-N
XLogP3.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate (CID 169079957) is [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate is C[C@@H]1CCC(Oc2ccc3c(c2)COC3=O)[C@H]1OC(=O)NC(C)(C)C.
What is the InChIKey of [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is PJRUJEPQICFSNM-KAVGXYGMSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11-5-8-15(16(11)25-18(22)20-19(2,3)4)24-13-6-7-14-12(9-13)10-23-17(14)21/h6-7,9,11,15-16H,5,8,10H2,1-4H3,(H,20,22)/t11-,15?,16+/m1/s1.
What are the key properties of [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate?
[(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 347.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methyl-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 169079957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).