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

C11H17NO4 — CID 129414306

IUPAC(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC[C@H]1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-16-8-9-3-2-6-12(7-9)10(13)4-5-11(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)/b5-4+/t9-/m0/s1
InChIKeyLFNYLUSGXFSYEX-MOVJSRMASA-N
MW227.26 g/mol
LogP0.51
Rot. Bonds4

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

(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 129414306) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID129414306
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCOC[C@H]1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-16-8-9-3-2-6-12(7-9)10(13)4-5-11(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)/b5-4+/t9-/m0/s1
InChIKeyLFNYLUSGXFSYEX-MOVJSRMASA-N
XLogP0.51
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 ≤ 50.51
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-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid
CID 112746710
azepan-1-yl-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106586477
3-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 103663303
2-iodo-1-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 143842263
5-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 106587526
(1-aminocyclobutyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106586736
(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
3-(methoxymethyl)azepane-1-carboxamide
CID 130671584
2-amino-2-ethyl-1-[3-(methoxymethyl)piperidin-1-yl]butan-1-one
CID 106586761
(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129494795
(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129494693

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 129414306) is (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is COC[C@H]1CCCN(C(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is LFNYLUSGXFSYEX-MOVJSRMASA-N. The full InChI is InChI=1S/C11H17NO4/c1-16-8-9-3-2-6-12(7-9)10(13)4-5-11(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)/b5-4+/t9-/m0/s1.
What are the key properties of (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 129414306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).