methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate

C15H19NO4 — CID 79833672

IUPACmethyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C15H19NO4/c1-11-6-7-12(20-11)8-9-14(17)16-10-4-3-5-13(16)15(18)19-2/h6-9,13H,3-5,10H2,1-2H3/b9-8+/t13-/m1/s1
InChIKeyDSJFOGJVCZKDBA-MMQHEFTJSA-N
MW277.32 g/mol
LogP2.16
Rot. Bonds3

About methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate

methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate (PubChem CID 79833672) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
PubChem CID79833672
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C15H19NO4/c1-11-6-7-12(20-11)8-9-14(17)16-10-4-3-5-13(16)15(18)19-2/h6-9,13H,3-5,10H2,1-2H3/b9-8+/t13-/m1/s1
InChIKeyDSJFOGJVCZKDBA-MMQHEFTJSA-N
XLogP2.16
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 94814678
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986
1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134034740
(2R)-1-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 63001568
ethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 78987166
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 60953999
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate (CID 79833672) is methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
The InChIKey is DSJFOGJVCZKDBA-MMQHEFTJSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11-6-7-12(20-11)8-9-14(17)16-10-4-3-5-13(16)15(18)19-2/h6-9,13H,3-5,10H2,1-2H3/b9-8+/t13-/m1/s1.
What are the key properties of methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 79833672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).