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

C11H19NO5 — CID 71305948

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCO[C@H](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)/t8-/m0/s1
InChIKeyYGITYLFOIAYYJU-QMMMGPOBSA-N
MW245.27 g/mol
LogP1.10
Rot. Bonds1

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

(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid (PubChem CID 71305948) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
PubChem CID71305948
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCO[C@H](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)/t8-/m0/s1
InChIKeyYGITYLFOIAYYJU-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid (CID 71305948) is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
The InChIKey is YGITYLFOIAYYJU-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid?
(2S)-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 (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid is sourced from PubChem (CID 71305948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).