oxan-4-yl 2-(dimethylamino)-3-methylbutanoate

C12H23NO3 — CID 170248516

IUPACoxan-4-yl 2-(dimethylamino)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC1CCOCC1)N(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)11(13(3)4)12(14)16-10-5-7-15-8-6-10/h9-11H,5-8H2,1-4H3
InChIKeyBADVGXHYAJPEFC-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.29
Rot. Bonds4

About oxan-4-yl 2-(dimethylamino)-3-methylbutanoate

oxan-4-yl 2-(dimethylamino)-3-methylbutanoate (PubChem CID 170248516) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is oxan-4-yl 2-(dimethylamino)-3-methylbutanoate.

Molecular Properties

Compound Nameoxan-4-yl 2-(dimethylamino)-3-methylbutanoate
PubChem CID170248516
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameoxan-4-yl 2-(dimethylamino)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC1CCOCC1)N(C)C
InChIInChI=1S/C12H23NO3/c1-9(2)11(13(3)4)12(14)16-10-5-7-15-8-6-10/h9-11H,5-8H2,1-4H3
InChIKeyBADVGXHYAJPEFC-UHFFFAOYSA-N
XLogP1.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-4-yl (2S)-2-(chloroamino)propanoate
CID 156835957
oxan-4-yl 4-amino-2-hydroxybutanoate
CID 107837590
[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
CID 11470107
cyclopropane;oxan-4-yl acetate
CID 69401848
CID 59303812
CID 59303812
oxolan-3-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927419
cyclopropyl 2-methylpropanoate
CID 54511576
oxolan-3-yl 5-amino-2-methylpentanoate
CID 104686034
oxolan-3-yl 2-amino-4-methylpentanoate
CID 63559458
[(3S)-oxolan-3-yl] 2-(phosphanylamino)propanoate
CID 175404027
oxan-4-yl N-(2,5-dimethyl-4-methylidenehexan-3-yl)carbamate
CID 91201551
oxan-4-yl 4-(propan-2-ylamino)butanoate
CID 61286955

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-(dimethylamino)-3-methylbutanoate?
The IUPAC name of oxan-4-yl 2-(dimethylamino)-3-methylbutanoate (CID 170248516) is oxan-4-yl 2-(dimethylamino)-3-methylbutanoate.
What is the SMILES notation for oxan-4-yl 2-(dimethylamino)-3-methylbutanoate?
The canonical SMILES for oxan-4-yl 2-(dimethylamino)-3-methylbutanoate is CC(C)C(C(=O)OC1CCOCC1)N(C)C.
What is the InChIKey of oxan-4-yl 2-(dimethylamino)-3-methylbutanoate?
The InChIKey is BADVGXHYAJPEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)11(13(3)4)12(14)16-10-5-7-15-8-6-10/h9-11H,5-8H2,1-4H3.
What are the key properties of oxan-4-yl 2-(dimethylamino)-3-methylbutanoate?
oxan-4-yl 2-(dimethylamino)-3-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 170248516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).