(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one

C13H17NO3 — CID 90354901

IUPAC(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one
SMILESO=C1CCO[C@H](COCc2ccccc2)CN1
InChIInChI=1S/C13H17NO3/c15-13-6-7-17-12(8-14-13)10-16-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)/t12-/m0/s1
InChIKeySBBJBFDCGAKSEK-LBPRGKRZSA-N
MW235.28 g/mol
LogP1.11
Rot. Bonds4

About (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one

(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one (PubChem CID 90354901) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one
PubChem CID90354901
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one
SMILESO=C1CCO[C@H](COCc2ccccc2)CN1
InChIInChI=1S/C13H17NO3/c15-13-6-7-17-12(8-14-13)10-16-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)/t12-/m0/s1
InChIKeySBBJBFDCGAKSEK-LBPRGKRZSA-N
XLogP1.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one?
The IUPAC name of (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one (CID 90354901) is (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one?
The canonical SMILES for (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one is O=C1CCO[C@H](COCc2ccccc2)CN1.
What is the InChIKey of (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one?
The InChIKey is SBBJBFDCGAKSEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c15-13-6-7-17-12(8-14-13)10-16-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one?
(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one has a molecular weight of 235.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 90354901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).