ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate

C12H23NO4 — CID 103535264

IUPACethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CC(OC)C(OC)C1
InChIInChI=1S/C12H23NO4/c1-5-9(12(14)17-6-2)13-7-10(15-3)11(8-13)16-4/h9-11H,5-8H2,1-4H3
InChIKeyVXEGYBBHDXKFSY-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.67
Rot. Bonds6

About ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate

ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate (PubChem CID 103535264) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate
PubChem CID103535264
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CC(OC)C(OC)C1
InChIInChI=1S/C12H23NO4/c1-5-9(12(14)17-6-2)13-7-10(15-3)11(8-13)16-4/h9-11H,5-8H2,1-4H3
InChIKeyVXEGYBBHDXKFSY-UHFFFAOYSA-N
XLogP0.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481
(2R)-2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]butanoic acid
CID 129359488
ethyl (2R)-2-[(2R,6R)-2-carbamoyl-6-methylmorpholin-4-yl]butanoate
CID 124777783
ethyl 2-[4-(methoxymethyl)piperidin-1-yl]butanoate
CID 64660664
(2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid
CID 129499649
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate
CID 64662354
ethyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]butanoate
CID 64663422
(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid
CID 129499596
3-amino-2-(3,4-dimethoxypyrrolidin-1-yl)pentan-1-ol
CID 103532598
ethyl 2-(4-tert-butylazepan-1-yl)butanoate
CID 64661071
ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate
CID 124776571

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
The IUPAC name of ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate (CID 103535264) is ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
The canonical SMILES for ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate is CCOC(=O)C(CC)N1CC(OC)C(OC)C1.
What is the InChIKey of ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
The InChIKey is VXEGYBBHDXKFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-9(12(14)17-6-2)13-7-10(15-3)11(8-13)16-4/h9-11H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate?
ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate has a molecular weight of 245.32 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate is sourced from PubChem (CID 103535264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).