(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid

C11H17NO4 — CID 129494693

IUPAC(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC[C@H]1CN(C(=O)/C=C/C(=O)O)C[C@H]1C
InChIInChI=1S/C11H17NO4/c1-8-5-12(6-9(8)7-16-2)10(13)3-4-11(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)/b4-3+/t8-,9-/m1/s1
InChIKeyDJRVMCBMCJDUCI-HUGTUPKYSA-N
MW227.26 g/mol
LogP0.37
Rot. Bonds4

About (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 129494693) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID129494693
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC[C@H]1CN(C(=O)/C=C/C(=O)O)C[C@H]1C
InChIInChI=1S/C11H17NO4/c1-8-5-12(6-9(8)7-16-2)10(13)3-4-11(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)/b4-3+/t8-,9-/m1/s1
InChIKeyDJRVMCBMCJDUCI-HUGTUPKYSA-N
XLogP0.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.37
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

(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
(2R)-2-amino-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 129499703
(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 129497843
azetidin-3-yl-[3-(methoxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 121202605
4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 3632735
[3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 155905940
(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid
CID 121202210
3-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propanoic acid
CID 129498984
(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-20-[4-(methoxymethyl)piperidin-1-yl]-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 170407426
(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54875428
1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one
CID 79036612

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 129494693) is (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid is COC[C@H]1CN(C(=O)/C=C/C(=O)O)C[C@H]1C.
What is the InChIKey of (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is DJRVMCBMCJDUCI-HUGTUPKYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8-5-12(6-9(8)7-16-2)10(13)3-4-11(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)/b4-3+/t8-,9-/m1/s1.
What are the key properties of (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 129494693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).