(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate

C16H18N2O2 — CID 6289857

IUPAC(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate
SMILESCN1CCCC(OC(=O)/C(C#N)=C/c2ccccc2)C1
InChIInChI=1S/C16H18N2O2/c1-18-9-5-8-15(12-18)20-16(19)14(11-17)10-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,12H2,1H3/b14-10+
InChIKeyBWRSCUXIIDAKRO-GXDHUFHOSA-N
MW270.33 g/mol
LogP2.23
Rot. Bonds3

About (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate

(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 6289857) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID6289857
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate
SMILESCN1CCCC(OC(=O)/C(C#N)=C/c2ccccc2)C1
InChIInChI=1S/C16H18N2O2/c1-18-9-5-8-15(12-18)20-16(19)14(11-17)10-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,12H2,1H3/b14-10+
InChIKeyBWRSCUXIIDAKRO-GXDHUFHOSA-N
XLogP2.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenylacetate
CID 118541578
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
CID 805331
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
1-methyl-3-[4-[(E)-2-phenylethenyl]phenoxy]piperidine
CID 134126069
2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate
CID 2408460
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate (CID 6289857) is (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate is CN1CCCC(OC(=O)/C(C#N)=C/c2ccccc2)C1.
What is the InChIKey of (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is BWRSCUXIIDAKRO-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-18-9-5-8-15(12-18)20-16(19)14(11-17)10-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,12H2,1H3/b14-10+.
What are the key properties of (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate?
(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 6289857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).