(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid

C10H17NO3 — CID 174201618

IUPAC(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESCOCCN1CCCC1/C=C/C(=O)O
InChIInChI=1S/C10H17NO3/c1-14-8-7-11-6-2-3-9(11)4-5-10(12)13/h4-5,9H,2-3,6-8H2,1H3,(H,12,13)/b5-4+
InChIKeyCXTBLIQGSYUHAE-SNAWJCMRSA-N
MW199.25 g/mol
LogP0.74
Rot. Bonds5

About (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid

(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 174201618) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID174201618
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESCOCCN1CCCC1/C=C/C(=O)O
InChIInChI=1S/C10H17NO3/c1-14-8-7-11-6-2-3-9(11)4-5-10(12)13/h4-5,9H,2-3,6-8H2,1H3,(H,12,13)/b5-4+
InChIKeyCXTBLIQGSYUHAE-SNAWJCMRSA-N
XLogP0.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide
CID 158394388
but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
CID 71419746
(E)-4-[(2S)-1-ethylpyrrolidin-2-yl]but-3-en-2-one
CID 177231365
(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane
CID 177231964
[1-(2-methoxyethyl)pyrrolidin-2-yl]methanol;sulfane
CID 159917406
1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolidin-2-yl]propan-2-ol
CID 114338597
1-[1-[2-(3-methoxypropoxy)ethyl]pyrrolidin-2-yl]propan-2-one
CID 103179808
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
3-methoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 98758074
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 119874861
2-(1-hydroxycyclopentyl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]acetamide
CID 111430877
methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
CID 169177443

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid (CID 174201618) is (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid is COCCN1CCCC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is CXTBLIQGSYUHAE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-14-8-7-11-6-2-3-9(11)4-5-10(12)13/h4-5,9H,2-3,6-8H2,1H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid?
(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 174201618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).