3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid

C12H23NO3 — CID 115220305

IUPAC3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid
SMILESCN(CC(C)(C)CC(=O)O)C1CCOCC1
InChIInChI=1S/C12H23NO3/c1-12(2,8-11(14)15)9-13(3)10-4-6-16-7-5-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyRYRVDBZEHCHREV-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.60
Rot. Bonds5

About 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid

3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid (PubChem CID 115220305) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid
PubChem CID115220305
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid
SMILESCN(CC(C)(C)CC(=O)O)C1CCOCC1
InChIInChI=1S/C12H23NO3/c1-12(2,8-11(14)15)9-13(3)10-4-6-16-7-5-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyRYRVDBZEHCHREV-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[[methyl(oxan-4-yl)amino]methyl]butanoic acid
CID 62271389
2-amino-2-cyclopropyl-3-[methyl(oxan-4-yl)amino]propanamide
CID 63909546
2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butanoic acid
CID 82743302
2-N-ethyl-1-N,2-dimethyl-1-N-(oxan-4-yl)propane-1,2-diamine
CID 62834091
2,2-diethyl-N'-methyl-N'-(oxan-4-yl)propane-1,3-diamine
CID 62258589
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
3-methyl-3-[methyl(oxan-3-yl)amino]butanoic acid
CID 110838614
ethyl 2-(cyclopropylamino)-2-methyl-3-[methyl(oxolan-3-yl)amino]propanoate
CID 82744284
N,2-diethyl-N',2-dimethyl-N'-(oxan-4-yl)propane-1,3-diamine
CID 55051396
2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid
CID 65080780
1-(tert-butylamino)-3-[methyl(oxan-4-yl)amino]propan-2-ol
CID 115474949
2-[[methyl(oxan-4-yl)carbamoyl]amino]acetic acid
CID 43611566

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid (CID 115220305) is 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid is CN(CC(C)(C)CC(=O)O)C1CCOCC1.
What is the InChIKey of 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid?
The InChIKey is RYRVDBZEHCHREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,8-11(14)15)9-13(3)10-4-6-16-7-5-10/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid?
3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[methyl(oxan-4-yl)amino]butanoic acid is sourced from PubChem (CID 115220305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).