(2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide

C11H17N3O3 — CID 126434926

IUPAC(2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccon2)CCCO1
InChIInChI=1S/C11H17N3O3/c1-9-8-14(4-2-5-16-9)11(15)12-7-10-3-6-17-13-10/h3,6,9H,2,4-5,7-8H2,1H3,(H,12,15)/t9-/m0/s1
InChIKeyXTUFZUDYQLRTOD-VIFPVBQESA-N
MW239.27 g/mol
LogP1.00
Rot. Bonds2

About (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide

(2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 126434926) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID126434926
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccon2)CCCO1
InChIInChI=1S/C11H17N3O3/c1-9-8-14(4-2-5-16-9)11(15)12-7-10-3-6-17-13-10/h3,6,9H,2,4-5,7-8H2,1H3,(H,12,15)/t9-/m0/s1
InChIKeyXTUFZUDYQLRTOD-VIFPVBQESA-N
XLogP1.00
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 126434926) is (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide is C[C@H]1CN(C(=O)NCc2ccon2)CCCO1.
What is the InChIKey of (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is XTUFZUDYQLRTOD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3/c1-9-8-14(4-2-5-16-9)11(15)12-7-10-3-6-17-13-10/h3,6,9H,2,4-5,7-8H2,1H3,(H,12,15)/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
(2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 239.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(1,2-oxazol-3-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 126434926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).