(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid

C13H23NO6 — CID 171841312

IUPAC(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
SMILESCO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H](C(=O)O)OC1
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(17)14-6-5-9(18-4)8-19-10(7-14)11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyGCHSQXVLSMKBJB-UWVGGRQHSA-N
MW289.33 g/mol
LogP1.11
Rot. Bonds2

About (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid

(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid (PubChem CID 171841312) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
PubChem CID171841312
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
SMILESCO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H](C(=O)O)OC1
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(17)14-6-5-9(18-4)8-19-10(7-14)11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyGCHSQXVLSMKBJB-UWVGGRQHSA-N
XLogP1.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid?
The IUPAC name of (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid (CID 171841312) is (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid.
What is the SMILES notation for (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid?
The canonical SMILES for (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid is CO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H](C(=O)O)OC1.
What is the InChIKey of (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid?
The InChIKey is GCHSQXVLSMKBJB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2,3)20-12(17)14-6-5-9(18-4)8-19-10(7-14)11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid?
(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid is sourced from PubChem (CID 171841312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).