tert-butyl 3-(dimethylamino)propanoate

C9H19NO2 — CID 13312358

IUPACtert-butyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2/c1-9(2,3)12-8(11)6-7-10(4)5/h6-7H2,1-5H3
InChIKeyNAXBRQNHHCAQNJ-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 3-(dimethylamino)propanoate

tert-butyl 3-(dimethylamino)propanoate (PubChem CID 13312358) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is tert-butyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(dimethylamino)propanoate
PubChem CID13312358
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nametert-butyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2/c1-9(2,3)12-8(11)6-7-10(4)5/h6-7H2,1-5H3
InChIKeyNAXBRQNHHCAQNJ-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(diethylamino)propionate
CID 79649
Ethyl 3-(dipropylamino)propanoate
CID 98749
tert-Butyl 3-isocyanopropionate
CID 2769438
Tert-butyl 3-(methylamino)propanoate
CID 14760311
(3-Methoxy-2-methyl-3-oxopropyl)-trimethylazanium
CID 4092
(3-Ethoxy-3-oxopropyl)-trimethylazanium chloride
CID 49862510
Methyl 3-(diethylamino)-2-methylpropanoate
CID 3015533
Ammonium, (2-carboxyethyl)trimethyl-, iodide, ethyl ester
CID 29403
(3-Ethoxy-3-oxopropyl)-trimethylazanium
CID 29404
(3-Butoxy-3-oxopropyl)-trimethylazanium
CID 29658
(3-Ethoxy-3-oxopropyl)-diethyl-methylazanium
CID 30910
Methyl 3-(dipropylamino)-2-methylpropionate
CID 3015534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylamino)propanoate?
The IUPAC name of tert-butyl 3-(dimethylamino)propanoate (CID 13312358) is tert-butyl 3-(dimethylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(dimethylamino)propanoate?
The canonical SMILES for tert-butyl 3-(dimethylamino)propanoate is CN(C)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(dimethylamino)propanoate?
The InChIKey is NAXBRQNHHCAQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-9(2,3)12-8(11)6-7-10(4)5/h6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(dimethylamino)propanoate?
tert-butyl 3-(dimethylamino)propanoate has a molecular weight of 173.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 13312358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).