(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C10H13NO2 — CID 13446112

IUPAC(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESN[C@H]1COc2ccccc2[C@H](O)C1
InChIInChI=1S/C10H13NO2/c11-7-5-9(12)8-3-1-2-4-10(8)13-6-7/h1-4,7,9,12H,5-6,11H2/t7-,9-/m1/s1
InChIKeyMUZPHQWEBODJTH-VXNVDRBHSA-N
MW179.22 g/mol
LogP0.83
Rot. Bonds

About (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 13446112) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID13446112
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESN[C@H]1COc2ccccc2[C@H](O)C1
InChIInChI=1S/C10H13NO2/c11-7-5-9(12)8-3-1-2-4-10(8)13-6-7/h1-4,7,9,12H,5-6,11H2/t7-,9-/m1/s1
InChIKeyMUZPHQWEBODJTH-VXNVDRBHSA-N
XLogP0.83
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 13446112) is (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is N[C@H]1COc2ccccc2[C@H](O)C1.
What is the InChIKey of (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is MUZPHQWEBODJTH-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H13NO2/c11-7-5-9(12)8-3-1-2-4-10(8)13-6-7/h1-4,7,9,12H,5-6,11H2/t7-,9-/m1/s1.
What are the key properties of (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 179.22 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 13446112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).