methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate

C11H20N2O2 — CID 67572373

IUPACmethyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate
SMILESCOC(=O)/C=C(/C)NCC1CCCNC1
InChIInChI=1S/C11H20N2O2/c1-9(6-11(14)15-2)13-8-10-4-3-5-12-7-10/h6,10,12-13H,3-5,7-8H2,1-2H3/b9-6-
InChIKeySJEARHKTFQRJSH-TWGQIWQCSA-N
MW212.29 g/mol
LogP0.65
Rot. Bonds4

About methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate

methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate (PubChem CID 67572373) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate
PubChem CID67572373
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate
SMILESCOC(=O)/C=C(/C)NCC1CCCNC1
InChIInChI=1S/C11H20N2O2/c1-9(6-11(14)15-2)13-8-10-4-3-5-12-7-10/h6,10,12-13H,3-5,7-8H2,1-2H3/b9-6-
InChIKeySJEARHKTFQRJSH-TWGQIWQCSA-N
XLogP0.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate
CID 101371297
(Z)-3-methoxy-2-methyl-N-(piperidin-3-ylmethyl)prop-2-enamide
CID 143622632
methyl 2-oxo-2-(piperidin-3-ylmethylamino)acetate
CID 117126374
(E)-2-methyl-N-[[(3R)-piperidin-3-yl]methyl]pent-2-enamide
CID 99978745
1-(piperidin-3-ylmethyl)-3-propan-2-ylurea
CID 43208690
3-methoxy-2-methyl-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119461546
2-methoxy-N-(piperidin-3-ylmethyl)butanamide
CID 119461438
2,2,3,3-tetramethyl-N-(piperidin-3-ylmethyl)cyclopropane-1-carboxamide
CID 66475790
3,4-dimethylpent-2-en-2-yl N-(piperidin-3-ylmethyl)carbamate
CID 91043993
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
N-[[(3R)-piperidin-3-yl]methyl]cycloheptanecarboxamide
CID 94502290
N-(piperidin-3-ylmethyl)cyclohexanecarboxamide
CID 18069614

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate (CID 67572373) is methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate is COC(=O)/C=C(/C)NCC1CCCNC1.
What is the InChIKey of methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate?
The InChIKey is SJEARHKTFQRJSH-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9(6-11(14)15-2)13-8-10-4-3-5-12-7-10/h6,10,12-13H,3-5,7-8H2,1-2H3/b9-6-.
What are the key properties of methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate?
methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(piperidin-3-ylmethylamino)but-2-enoate is sourced from PubChem (CID 67572373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).