[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate

C13H22N2O3 — CID 142038506

IUPAC[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)N1CCC(CN)CC1
InChIInChI=1S/C13H22N2O3/c1-10(2)13(17)18-8-5-12(16)15-6-3-11(9-14)4-7-15/h11H,1,3-9,14H2,2H3
InChIKeyVOTNQLKMTPQUAY-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.69
Rot. Bonds5

About [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate

[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 142038506) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID142038506
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)N1CCC(CN)CC1
InChIInChI=1S/C13H22N2O3/c1-10(2)13(17)18-8-5-12(16)15-6-3-11(9-14)4-7-15/h11H,1,3-9,14H2,2H3
InChIKeyVOTNQLKMTPQUAY-UHFFFAOYSA-N
XLogP0.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-prop-1-en-2-ylpiperidin-4-yl)methanamine
CID 154040818
1-[4-(aminomethyl)piperidin-1-yl]-2-hydroxyethanone
CID 68628787
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119484003
3-(2-aminoethoxy)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 146558847
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
2-(2-methylprop-2-enoyloxy)ethyl pyrrolidine-1-carboxylate
CID 126725740
[3-oxo-3-(9-oxo-8-azabicyclo[5.2.0]nonan-8-yl)propyl] 2-methylprop-2-enoate
CID 67963825
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
1-[4-(aminomethyl)piperidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride
CID 119423632
2-[1-(3-methoxypropanoyl)piperidin-4-yl]acetic acid
CID 79615303
1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 119423604

Frequently Asked Questions

What is the IUPAC name of [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate (CID 142038506) is [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)N1CCC(CN)CC1.
What is the InChIKey of [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is VOTNQLKMTPQUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(2)13(17)18-8-5-12(16)15-6-3-11(9-14)4-7-15/h11H,1,3-9,14H2,2H3.
What are the key properties of [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 142038506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).