(2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one

C12H22N2O3 — CID 129495873

IUPAC(2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC[C@]2(C[C@@H](O)CCO2)C1
InChIInChI=1S/C12H22N2O3/c1-9(13)11(16)14-5-2-4-12(8-14)7-10(15)3-6-17-12/h9-10,15H,2-8,13H2,1H3/t9-,10-,12-/m0/s1
InChIKeyCJBNXXRMFLJKEK-NHCYSSNCSA-N
MW242.32 g/mol
LogP-0.13
Rot. Bonds1

About (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one

(2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one (PubChem CID 129495873) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one
PubChem CID129495873
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC[C@]2(C[C@@H](O)CCO2)C1
InChIInChI=1S/C12H22N2O3/c1-9(13)11(16)14-5-2-4-12(8-14)7-10(15)3-6-17-12/h9-10,15H,2-8,13H2,1H3/t9-,10-,12-/m0/s1
InChIKeyCJBNXXRMFLJKEK-NHCYSSNCSA-N
XLogP-0.13
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one (CID 129495873) is (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one is C[C@H](N)C(=O)N1CCC[C@]2(C[C@@H](O)CCO2)C1.
What is the InChIKey of (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
The InChIKey is CJBNXXRMFLJKEK-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(13)11(16)14-5-2-4-12(8-14)7-10(15)3-6-17-12/h9-10,15H,2-8,13H2,1H3/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one?
(2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one has a molecular weight of 242.32 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one is sourced from PubChem (CID 129495873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).