4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid

C11H19NO5 — CID 56972835

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCOC(C(=O)O)C1
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyYGITYLFOIAYYJU-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.10
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid (PubChem CID 56972835) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
PubChem CID56972835
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCOC(C(=O)O)C1
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyYGITYLFOIAYYJU-UHFFFAOYSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(tert-butoxy)carbonyl]morpholine-2-carboxylic acid
CID 1519383
4-((Tert-butoxy)carbonyl)morpholine-2-carboxylic acid
CID 2755965
(2R)-4-((tert-butoxy)carbonyl)morpholine-2-carboxylic acid
CID 6559076
(S)-4-(tert-Butoxycarbonyl)-1,4-oxazepane-2-carboxylic acid
CID 71305948
4-(tert-Butoxycarbonyl)-2-methylmorpholine-2-carboxylic acid
CID 51358232
(2R,5S)-4-[(tert-butoxy)carbonyl]-5-methylmorpholine-2-carboxylic acid
CID 71226059
(2R)-4-((tert-butoxy)carbonyl)-1,4-oxazepane-2-carboxylic acid
CID 71305949
(R)-4-(Tert-butoxycarbonyl)-6,6-dimethylmorpholine-2-carboxylic acid
CID 71742810
(2S)-4-((tert-butoxy)carbonyl)-6,6-dimethylmorpholine-2-carboxylic acid
CID 71742812
4-[(Tert-butoxy)carbonyl]-6,6-dimethylmorpholine-2-carboxylic acid
CID 71742817
2-({1-[(Tert-butoxy)carbonyl]azetidin-3-yl}oxy)propanoic acid
CID 77183536
rac-(2R,6R)-4-((tert-butoxy)carbonyl)-6-methylmorpholine-2-carboxylic acid
CID 78357941

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid (CID 56972835) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCOC(C(=O)O)C1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The InChIKey is YGITYLFOIAYYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid has a molecular weight of 245.27 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid is sourced from PubChem (CID 56972835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).