2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one

C13H23NO3S — CID 116594117

IUPAC2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCOCC(N)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23NO3S/c1-16-9-11(14)12(15)10-2-5-17-13(8-10)3-6-18-7-4-13/h10-11H,2-9,14H2,1H3
InChIKeyPPJJFMILRQDWIO-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.22
Rot. Bonds4

About 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one

2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one (PubChem CID 116594117) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
PubChem CID116594117
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCOCC(N)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H23NO3S/c1-16-9-11(14)12(15)10-2-5-17-13(8-10)3-6-18-7-4-13/h10-11H,2-9,14H2,1H3
InChIKeyPPJJFMILRQDWIO-UHFFFAOYSA-N
XLogP1.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
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2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
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4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
3-amino-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116564639
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79915157
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The IUPAC name of 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one (CID 116594117) is 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The canonical SMILES for 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one is COCC(N)C(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The InChIKey is PPJJFMILRQDWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-16-9-11(14)12(15)10-2-5-17-13(8-10)3-6-18-7-4-13/h10-11H,2-9,14H2,1H3.
What are the key properties of 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one has a molecular weight of 273.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one is sourced from PubChem (CID 116594117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).