(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate

C9H15NO4S — CID 118494360

IUPAC(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate
SMILESC=CC(=O)N1CCC(COS(C)(=O)=O)C1
InChIInChI=1S/C9H15NO4S/c1-3-9(11)10-5-4-8(6-10)7-14-15(2,12)13/h3,8H,1,4-7H2,2H3
InChIKeyYFGKCDABHDLXRY-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.00
Rot. Bonds4

About (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate

(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate (PubChem CID 118494360) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate
PubChem CID118494360
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate
SMILESC=CC(=O)N1CCC(COS(C)(=O)=O)C1
InChIInChI=1S/C9H15NO4S/c1-3-9(11)10-5-4-8(6-10)7-14-15(2,12)13/h3,8H,1,4-7H2,2H3
InChIKeyYFGKCDABHDLXRY-UHFFFAOYSA-N
XLogP-0.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
(1-prop-2-enoylpiperidin-3-yl) ethanesulfonate
CID 175033665
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
CID 166115678
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
CID 87320907
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481

Frequently Asked Questions

What is the IUPAC name of (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate?
The IUPAC name of (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate (CID 118494360) is (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate?
The canonical SMILES for (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate is C=CC(=O)N1CCC(COS(C)(=O)=O)C1.
What is the InChIKey of (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate?
The InChIKey is YFGKCDABHDLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-9(11)10-5-4-8(6-10)7-14-15(2,12)13/h3,8H,1,4-7H2,2H3.
What are the key properties of (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate?
(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate has a molecular weight of 233.29 g/mol, XLogP of -0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 118494360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).