(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate

C10H14NO3- — CID 2512801

IUPAC(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate
SMILESC[C@@H]1CCCN(C(=O)/C=C\C(=O)[O-])C1
InChIInChI=1S/C10H15NO3/c1-8-3-2-6-11(7-8)9(12)4-5-10(13)14/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)/p-1/b5-4-/t8-/m1/s1
InChIKeyMUGVIRKRXMKLES-PULIVWKDSA-M
MW196.23 g/mol
LogP-0.45
Rot. Bonds2

About (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate

(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate (PubChem CID 2512801) has the molecular formula C10H14NO3- and a molecular weight of 196.23 g/mol. Its IUPAC name is (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate
PubChem CID2512801
Molecular FormulaC10H14NO3-
Molecular Weight196.23 g/mol
Exact Mass196.10
IUPAC Name(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate
SMILESC[C@@H]1CCCN(C(=O)/C=C\C(=O)[O-])C1
InChIInChI=1S/C10H15NO3/c1-8-3-2-6-11(7-8)9(12)4-5-10(13)14/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)/p-1/b5-4-/t8-/m1/s1
InChIKeyMUGVIRKRXMKLES-PULIVWKDSA-M
XLogP-0.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate with MolForge

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Related Compounds

methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
3-methylpiperidine-1-carboxylic acid
CID 22047728
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282
3-methylpiperidine-1-carboxamide
CID 16786142
(2Z,4E)-1-(3-methylpiperidin-1-yl)-5-phenylpenta-2,4-dien-1-one
CID 24842724
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 104967123
1-(3,5-dimethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108520535
2,2-dimethyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 40543342

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate (CID 2512801) is (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate is C[C@@H]1CCCN(C(=O)/C=C\C(=O)[O-])C1.
What is the InChIKey of (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate?
The InChIKey is MUGVIRKRXMKLES-PULIVWKDSA-M. The full InChI is InChI=1S/C10H15NO3/c1-8-3-2-6-11(7-8)9(12)4-5-10(13)14/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)/p-1/b5-4-/t8-/m1/s1.
What are the key properties of (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate?
(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 196.23 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 2512801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).