(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid

C7H9NO4 — CID 146680848

IUPAC(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid
SMILESNC1C(C(=O)O)=CC=CO[C@H]1O
InChIInChI=1S/C7H9NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,5,7,11H,8H2,(H,9,10)/t5?,7-/m1/s1
InChIKeyYAQQTORMTYLKOW-NQPNHJOESA-N
MW171.15 g/mol
LogP-0.81
Rot. Bonds1

About (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid

(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid (PubChem CID 146680848) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid
PubChem CID146680848
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid
SMILESNC1C(C(=O)O)=CC=CO[C@H]1O
InChIInChI=1S/C7H9NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,5,7,11H,8H2,(H,9,10)/t5?,7-/m1/s1
InChIKeyYAQQTORMTYLKOW-NQPNHJOESA-N
XLogP-0.81
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid?
The IUPAC name of (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid (CID 146680848) is (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid.
What is the SMILES notation for (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid?
The canonical SMILES for (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid is NC1C(C(=O)O)=CC=CO[C@H]1O.
What is the InChIKey of (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid?
The InChIKey is YAQQTORMTYLKOW-NQPNHJOESA-N. The full InChI is InChI=1S/C7H9NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,5,7,11H,8H2,(H,9,10)/t5?,7-/m1/s1.
What are the key properties of (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid?
(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid is sourced from PubChem (CID 146680848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).