methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate

C17H21NO3 — CID 129121262

IUPACmethyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCC(C=O)CC2)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)7-6-14-2-4-15(5-3-14)12-18-10-8-16(13-19)9-11-18/h2-7,13,16H,8-12H2,1H3/b7-6+
InChIKeyJPOZLKGNJCVGGK-VOTSOKGWSA-N
MW287.36 g/mol
LogP2.28
Rot. Bonds5

About methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate (PubChem CID 129121262) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
PubChem CID129121262
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCC(C=O)CC2)cc1
InChIInChI=1S/C17H21NO3/c1-21-17(20)7-6-14-2-4-15(5-3-14)12-18-10-8-16(13-19)9-11-18/h2-7,13,16H,8-12H2,1H3/b7-6+
InChIKeyJPOZLKGNJCVGGK-VOTSOKGWSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051197
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
CID 58183044
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 46198003
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118367517
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate (CID 129121262) is methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN2CCC(C=O)CC2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is JPOZLKGNJCVGGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-17(20)7-6-14-2-4-15(5-3-14)12-18-10-8-16(13-19)9-11-18/h2-7,13,16H,8-12H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 129121262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).