(2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one

C7H13NO4 — CID 118266972

IUPAC(2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one
SMILESCOC(O)[C@@H]1CNC(=O)CCO1
InChIInChI=1S/C7H13NO4/c1-11-7(10)5-4-8-6(9)2-3-12-5/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-,7?/m0/s1
InChIKeyIVYDKRSELOGFCT-DSEUIKHZSA-N
MW175.18 g/mol
LogP-1.14
Rot. Bonds2

About (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one

(2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one (PubChem CID 118266972) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name(2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one
PubChem CID118266972
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one
SMILESCOC(O)[C@@H]1CNC(=O)CCO1
InChIInChI=1S/C7H13NO4/c1-11-7(10)5-4-8-6(9)2-3-12-5/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-,7?/m0/s1
InChIKeyIVYDKRSELOGFCT-DSEUIKHZSA-N
XLogP-1.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one?
The IUPAC name of (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one (CID 118266972) is (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one.
What is the SMILES notation for (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one?
The canonical SMILES for (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one is COC(O)[C@@H]1CNC(=O)CCO1.
What is the InChIKey of (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one?
The InChIKey is IVYDKRSELOGFCT-DSEUIKHZSA-N. The full InChI is InChI=1S/C7H13NO4/c1-11-7(10)5-4-8-6(9)2-3-12-5/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-,7?/m0/s1.
What are the key properties of (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one?
(2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one has a molecular weight of 175.18 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 118266972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).