(2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one

C13H24N2O3 — CID 86784310

IUPAC(2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H24N2O3/c1-10(2)11(14)12(16)15-5-8-18-13(9-15)3-6-17-7-4-13/h10-11H,3-9,14H2,1-2H3/t11-/m0/s1
InChIKeyJWRZATQMEYJERW-NSHDSACASA-N
MW256.35 g/mol
LogP0.38
Rot. Bonds2

About (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one

(2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one (PubChem CID 86784310) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one
PubChem CID86784310
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H24N2O3/c1-10(2)11(14)12(16)15-5-8-18-13(9-15)3-6-17-7-4-13/h10-11H,3-9,14H2,1-2H3/t11-/m0/s1
InChIKeyJWRZATQMEYJERW-NSHDSACASA-N
XLogP0.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one (CID 86784310) is (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCOC2(CCOCC2)C1.
What is the InChIKey of (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one?
The InChIKey is JWRZATQMEYJERW-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)11(14)12(16)15-5-8-18-13(9-15)3-6-17-7-4-13/h10-11H,3-9,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one?
(2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one has a molecular weight of 256.35 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-methylbutan-1-one is sourced from PubChem (CID 86784310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).