6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid

C13H23NO5 — CID 155943304

IUPAC6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
SMILESCC1(C)COCC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-13(4,5)8-18-6-9(14)10(15)16/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyGMBNEDBRJKXGRX-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.73
Rot. Bonds1

About 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid

6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid (PubChem CID 155943304) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
PubChem CID155943304
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
SMILESCC1(C)COCC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-13(4,5)8-18-6-9(14)10(15)16/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyGMBNEDBRJKXGRX-UHFFFAOYSA-N
XLogP1.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-8-azaspiro[3.5]nonane-7-carboxylic acid
CID 146155602
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 91810342
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
(3S,6R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 139014748
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid
CID 84731033

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
The IUPAC name of 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid (CID 155943304) is 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid is CC1(C)COCC(C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
The InChIKey is GMBNEDBRJKXGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-13(4,5)8-18-6-9(14)10(15)16/h9H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid?
6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid is sourced from PubChem (CID 155943304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).