[(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate

C12H15NO4 — CID 76965064

IUPAC[(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)[C@H]2O
InChIInChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)/t10-/m0/s1
InChIKeyRHSUJRQZTQNSLL-JTQLQIEISA-N
MW237.25 g/mol
LogP1.61
Rot. Bonds1

About [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate

[(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate (PubChem CID 76965064) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate
PubChem CID76965064
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)[C@H]2O
InChIInChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)/t10-/m0/s1
InChIKeyRHSUJRQZTQNSLL-JTQLQIEISA-N
XLogP1.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate?
The IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate (CID 76965064) is [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate.
What is the SMILES notation for [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate?
The canonical SMILES for [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate is CNC(=O)Oc1cccc2c1OC(C)(C)[C@H]2O.
What is the InChIKey of [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate?
The InChIKey is RHSUJRQZTQNSLL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)/t10-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate?
[(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate has a molecular weight of 237.25 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl] N-methylcarbamate is sourced from PubChem (CID 76965064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).