methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate

C17H24N2O3 — CID 142527789

IUPACmethyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate
SMILESC=C/C=C(\C=C)N1CCN(C(C(=O)OC)C(=O)C2CC2)CC1
InChIInChI=1S/C17H24N2O3/c1-4-6-14(5-2)18-9-11-19(12-10-18)15(17(21)22-3)16(20)13-7-8-13/h4-6,13,15H,1-2,7-12H2,3H3/b14-6+
InChIKeySEQWEZBAQVEEFT-MKMNVTDBSA-N
MW304.39 g/mol
LogP1.38
Rot. Bonds7

About methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate

methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 142527789) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate
PubChem CID142527789
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate
SMILESC=C/C=C(\C=C)N1CCN(C(C(=O)OC)C(=O)C2CC2)CC1
InChIInChI=1S/C17H24N2O3/c1-4-6-14(5-2)18-9-11-19(12-10-18)15(17(21)22-3)16(20)13-7-8-13/h4-6,13,15H,1-2,7-12H2,3H3/b14-6+
InChIKeySEQWEZBAQVEEFT-MKMNVTDBSA-N
XLogP1.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate
CID 22495460
1-hexa-1,3,5-trien-3-yl-4-nitrosopiperidine
CID 123619556
1-cyclopropyl-2-methylbut-3-en-1-one
CID 15467074
1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139338104
1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid
CID 144839908
ethyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 40525482
methyl 2-fluoro-3-(1-methylpiperidin-4-yl)-3-oxopropanoate
CID 105470836
1-hexa-1,3,5-trien-3-yl-3-methylpiperazine
CID 123835356
ethyl 4-(1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 3788456
prop-2-enyl 4-(1-hydroxyethyl)piperazine-1-carboxylate
CID 70468827
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
cyclopropyl-[1-[3-[(3E)-hepta-1,3-dien-4-yl]oxypropyl]piperidin-4-yl]methanone
CID 145107755

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate (CID 142527789) is methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate is C=C/C=C(\C=C)N1CCN(C(C(=O)OC)C(=O)C2CC2)CC1.
What is the InChIKey of methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?
The InChIKey is SEQWEZBAQVEEFT-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-6-14(5-2)18-9-11-19(12-10-18)15(17(21)22-3)16(20)13-7-8-13/h4-6,13,15H,1-2,7-12H2,3H3/b14-6+.
What are the key properties of methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?
methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 304.39 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 142527789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).