(9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid

C12H22N2O3 — CID 68767617

IUPAC(9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid
SMILESCC(C)(C)N[C@H]1CN(C(=O)O)CC12CCCO2
InChIInChI=1S/C12H22N2O3/c1-11(2,3)13-9-7-14(10(15)16)8-12(9)5-4-6-17-12/h9,13H,4-8H2,1-3H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyYWCRRYKADDCHJJ-QHGLUPRGSA-N
MW242.32 g/mol
LogP1.29
Rot. Bonds1

About (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid

(9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid (PubChem CID 68767617) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid
PubChem CID68767617
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid
SMILESCC(C)(C)N[C@H]1CN(C(=O)O)CC12CCCO2
InChIInChI=1S/C12H22N2O3/c1-11(2,3)13-9-7-14(10(15)16)8-12(9)5-4-6-17-12/h9,13H,4-8H2,1-3H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyYWCRRYKADDCHJJ-QHGLUPRGSA-N
XLogP1.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
The IUPAC name of (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid (CID 68767617) is (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid.
What is the SMILES notation for (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
The canonical SMILES for (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid is CC(C)(C)N[C@H]1CN(C(=O)O)CC12CCCO2.
What is the InChIKey of (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
The InChIKey is YWCRRYKADDCHJJ-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-11(2,3)13-9-7-14(10(15)16)8-12(9)5-4-6-17-12/h9,13H,4-8H2,1-3H3,(H,15,16)/t9-,12?/m0/s1.
What are the key properties of (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
(9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(tert-butylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylic acid is sourced from PubChem (CID 68767617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).