1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C9H15NO2 — CID 71355613

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C9H15NO2/c1-3-9(11)10-6-4-5-8(10)7-12-2/h3,8H,1,4-7H2,2H3/t8-/m0/s1
InChIKeySYCJUVACMTXQMY-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds3

About 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 71355613) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID71355613
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C9H15NO2/c1-3-9(11)10-6-4-5-8(10)7-12-2/h3,8H,1,4-7H2,2H3/t8-/m0/s1
InChIKeySYCJUVACMTXQMY-QMMMGPOBSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115316297
2-(1-prop-2-enoylpiperidin-2-yl)ethyl acetate
CID 157364720
1-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167912648
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
[2-(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 121201480
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 70853461
(2R)-2-chloro-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 129499508

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 71355613) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1COC.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SYCJUVACMTXQMY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-9(11)10-6-4-5-8(10)7-12-2/h3,8H,1,4-7H2,2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71355613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).