ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate

C12H21NO3 — CID 102092021

IUPACethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate
SMILESC=C(CN1CCC[C@H]1COC)C(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-16-12(14)10(2)8-13-7-5-6-11(13)9-15-3/h11H,2,4-9H2,1,3H3/t11-/m0/s1
InChIKeyUJZFSALWYYJQBE-NSHDSACASA-N
MW227.30 g/mol
LogP1.22
Rot. Bonds6

About ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate

ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate (PubChem CID 102092021) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate
PubChem CID102092021
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate
SMILESC=C(CN1CCC[C@H]1COC)C(=O)OCC
InChIInChI=1S/C12H21NO3/c1-4-16-12(14)10(2)8-13-7-5-6-11(13)9-15-3/h11H,2,4-9H2,1,3H3/t11-/m0/s1
InChIKeyUJZFSALWYYJQBE-NSHDSACASA-N
XLogP1.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoate
CID 82750632
(2R)-1-ethyl-2-(methoxymethyl)pyrrolidine
CID 59678139
ethyl 2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]prop-2-enoate
CID 104967846
(2S)-1-(cyclopropylmethyl)-2-(methoxymethyl)pyrrolidine
CID 142484052
(2R)-2-(methoxymethyl)-1-(methylsulfanylmethyl)pyrrolidine
CID 134386635
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]acetate
CID 51697484
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
(2S)-1-(2,2-dimethylbutyl)-2-(methoxymethyl)pyrrolidine
CID 138459557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate (CID 102092021) is ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate is C=C(CN1CCC[C@H]1COC)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate?
The InChIKey is UJZFSALWYYJQBE-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-16-12(14)10(2)8-13-7-5-6-11(13)9-15-3/h11H,2,4-9H2,1,3H3/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate?
ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 102092021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).