ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate

C13H23NO4 — CID 116538028

IUPACethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-18-12(17)10(13(2,3)4)11(16)14-7-6-9(15)8-14/h9-10,15H,5-8H2,1-4H3
InChIKeyGPFNXBUUYOXJRI-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.81
Rot. Bonds3

About ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate

ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate (PubChem CID 116538028) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
PubChem CID116538028
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-18-12(17)10(13(2,3)4)11(16)14-7-6-9(15)8-14/h9-10,15H,5-8H2,1-4H3
InChIKeyGPFNXBUUYOXJRI-UHFFFAOYSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate
CID 107217271
ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537808
ethyl 2-(azocane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537712
ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537599
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
CID 66952617
ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116538153
ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537814
2-(aminomethyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 107217153
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate (CID 116538028) is ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N1CCC(O)C1)C(C)(C)C.
What is the InChIKey of ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate?
The InChIKey is GPFNXBUUYOXJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-18-12(17)10(13(2,3)4)11(16)14-7-6-9(15)8-14/h9-10,15H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate?
ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate has a molecular weight of 257.33 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 116538028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).