(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate

C10H19NO3 — CID 7061000

IUPAC(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate
SMILESCC1(C)C[C@@H]([C@H]([NH3+])CC(=O)[O-])CCO1
InChIInChI=1S/C10H19NO3/c1-10(2)6-7(3-4-14-10)8(11)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyUUQQVXFKLASVTL-JGVFFNPUSA-N
MW201.27 g/mol
LogP-1.06
Rot. Bonds3

About (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate

(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate (PubChem CID 7061000) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate
PubChem CID7061000
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate
SMILESCC1(C)C[C@@H]([C@H]([NH3+])CC(=O)[O-])CCO1
InChIInChI=1S/C10H19NO3/c1-10(2)6-7(3-4-14-10)8(11)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyUUQQVXFKLASVTL-JGVFFNPUSA-N
XLogP-1.06
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate?
The IUPAC name of (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate (CID 7061000) is (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate.
What is the SMILES notation for (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate?
The canonical SMILES for (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate is CC1(C)C[C@@H]([C@H]([NH3+])CC(=O)[O-])CCO1.
What is the InChIKey of (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate?
The InChIKey is UUQQVXFKLASVTL-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(2)6-7(3-4-14-10)8(11)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8+/m0/s1.
What are the key properties of (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate?
(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate has a molecular weight of 201.27 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate is sourced from PubChem (CID 7061000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).