2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid

C9H17NO3 — CID 143332781

IUPAC2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid
SMILESCN[C@H]1C[C@@H](CC(=O)O)O[C@@H](C)C1
InChIInChI=1S/C9H17NO3/c1-6-3-7(10-2)4-8(13-6)5-9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m0/s1
InChIKeyDIYRDFQEQYRKEY-RNJXMRFFSA-N
MW187.24 g/mol
LogP0.62
Rot. Bonds3

About 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid

2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid (PubChem CID 143332781) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid
PubChem CID143332781
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid
SMILESCN[C@H]1C[C@@H](CC(=O)O)O[C@@H](C)C1
InChIInChI=1S/C9H17NO3/c1-6-3-7(10-2)4-8(13-6)5-9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m0/s1
InChIKeyDIYRDFQEQYRKEY-RNJXMRFFSA-N
XLogP0.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(4-aminooxan-2-yl)acetate hydrochloride
CID 137935177
2-(4-{[(Tert-butoxy)carbonyl]amino}oxan-2-yl)acetic acid
CID 137935216
(3R)-3-hydroxy-4-[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]butanoic acid
CID 164665986
Methyl 2-(4-aminooxan-2-yl)acetate
CID 137935178
(5S)-5-amino-3-hydroxyoctanoic acid
CID 88894595
Ethyl 4-piperidin-2-ylbutanoate;propanoic acid
CID 89943713
Ethyl 3-hydroxy-4-pyrrolidin-2-ylbutanoate
CID 142059596
5-Amino-3-hydroxyoctanoic acid
CID 142971893
2-(4-Amino-6-methyloxan-2-yl)acetic acid;ethane
CID 143247677
2-[4-(Propan-2-ylamino)oxan-2-yl]acetic acid
CID 143247679
2-[4-(Dimethylamino)oxan-2-yl]acetic acid
CID 143247698
Ethane;methyl 2-[4-(dimethylamino)-6-methyloxan-2-yl]acetate
CID 143247703

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid (CID 143332781) is 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid is CN[C@H]1C[C@@H](CC(=O)O)O[C@@H](C)C1.
What is the InChIKey of 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid?
The InChIKey is DIYRDFQEQYRKEY-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6-3-7(10-2)4-8(13-6)5-9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m0/s1.
What are the key properties of 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid?
2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid has a molecular weight of 187.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,6S)-6-methyl-4-(methylamino)oxan-2-yl]acetic acid is sourced from PubChem (CID 143332781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).