(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C14H23NO6 — CID 91810342

IUPAC(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@]2(COC(C)(C)O2)C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO6/c1-12(2,3)20-11(18)15-7-14(6-9(15)10(16)17)8-19-13(4,5)21-14/h9H,6-8H2,1-5H3,(H,16,17)/t9-,14-/m0/s1
InChIKeyFAIWVRGTQMZUCO-XPTSAGLGSA-N
MW301.34 g/mol
LogP1.60
Rot. Bonds1

About (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 91810342) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID91810342
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@]2(COC(C)(C)O2)C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO6/c1-12(2,3)20-11(18)15-7-14(6-9(15)10(16)17)8-19-13(4,5)21-14/h9H,6-8H2,1-5H3,(H,16,17)/t9-,14-/m0/s1
InChIKeyFAIWVRGTQMZUCO-XPTSAGLGSA-N
XLogP1.60
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 155943304
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
8-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-8-azaspiro[3.5]nonane-7-carboxylic acid
CID 146155602
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 91810342) is (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is CC(C)(C)OC(=O)N1C[C@]2(COC(C)(C)O2)C[C@H]1C(=O)O.
What is the InChIKey of (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is FAIWVRGTQMZUCO-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H23NO6/c1-12(2,3)20-11(18)15-7-14(6-9(15)10(16)17)8-19-13(4,5)21-14/h9H,6-8H2,1-5H3,(H,16,17)/t9-,14-/m0/s1.
What are the key properties of (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 91810342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).