[(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate

C17H31NO6 — CID 137437917

IUPAC[(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate
SMILESCC(C)OC(=O)C[C@H]1OC(C)(C)O[C@@H]1COC(=O)CCCN(C)C
InChIInChI=1S/C17H31NO6/c1-12(2)22-16(20)10-13-14(24-17(3,4)23-13)11-21-15(19)8-7-9-18(5)6/h12-14H,7-11H2,1-6H3/t13-,14-/m1/s1
InChIKeyCARBGLNNYIYYKH-ZIAGYGMSSA-N
MW345.44 g/mol
LogP1.73
Rot. Bonds9

About [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate

[(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate (PubChem CID 137437917) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate
PubChem CID137437917
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name[(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate
SMILESCC(C)OC(=O)C[C@H]1OC(C)(C)O[C@@H]1COC(=O)CCCN(C)C
InChIInChI=1S/C17H31NO6/c1-12(2)22-16(20)10-13-14(24-17(3,4)23-13)11-21-15(19)8-7-9-18(5)6/h12-14H,7-11H2,1-6H3/t13-,14-/m1/s1
InChIKeyCARBGLNNYIYYKH-ZIAGYGMSSA-N
XLogP1.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate with MolForge

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Related Compounds

(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate
CID 171658924
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl 4-(dimethylamino)butanoate
CID 175101897
[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
CID 165379739
propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
CID 176847229
3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate
CID 100939783
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
CID 164815624
propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 86623179
4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid
CID 175901710
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 178196755
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
CID 123721786

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate?
The IUPAC name of [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate (CID 137437917) is [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate.
What is the SMILES notation for [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate?
The canonical SMILES for [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate is CC(C)OC(=O)C[C@H]1OC(C)(C)O[C@@H]1COC(=O)CCCN(C)C.
What is the InChIKey of [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate?
The InChIKey is CARBGLNNYIYYKH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H31NO6/c1-12(2)22-16(20)10-13-14(24-17(3,4)23-13)11-21-15(19)8-7-9-18(5)6/h12-14H,7-11H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate?
[(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate has a molecular weight of 345.44 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 137437917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).