methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate

C19H19NO5 — CID 108731401

IUPACmethyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)/C=C/c2coc3ccccc3c2=O)C1
InChIInChI=1S/C19H19NO5/c1-24-19(23)13-5-4-10-20(11-13)17(21)9-8-14-12-25-16-7-3-2-6-15(16)18(14)22/h2-3,6-9,12-13H,4-5,10-11H2,1H3/b9-8+
InChIKeyURNJJQJWTUHABZ-CMDGGOBGSA-N
MW341.36 g/mol
LogP2.22
Rot. Bonds3

About methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate

methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 108731401) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate
PubChem CID108731401
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)/C=C/c2coc3ccccc3c2=O)C1
InChIInChI=1S/C19H19NO5/c1-24-19(23)13-5-4-10-20(11-13)17(21)9-8-14-12-25-16-7-3-2-6-15(16)18(14)22/h2-3,6-9,12-13H,4-5,10-11H2,1H3/b9-8+
InChIKeyURNJJQJWTUHABZ-CMDGGOBGSA-N
XLogP2.22
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406
methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968036
methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919115
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
(E)-3-(1-benzofuran-3-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 11586936
3-[(E)-3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]chromen-4-one
CID 108742667
methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate
CID 108754898
methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78803554
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
methyl 1-(2,3-dihydro-1H-indene-2-carbonyl)piperidine-3-carboxylate
CID 112531649
(3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 95782017

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate (CID 108731401) is methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)/C=C/c2coc3ccccc3c2=O)C1.
What is the InChIKey of methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is URNJJQJWTUHABZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-19(23)13-5-4-10-20(11-13)17(21)9-8-14-12-25-16-7-3-2-6-15(16)18(14)22/h2-3,6-9,12-13H,4-5,10-11H2,1H3/b9-8+.
What are the key properties of methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate?
methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 108731401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).