propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

C18H21N3O6 — CID 17176001

IUPACpropyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O6/c1-2-10-27-17(23)12-15-18(24)19-8-9-20(15)16(22)7-6-13-4-3-5-14(11-13)21(25)26/h3-7,11,15H,2,8-10,12H2,1H3,(H,19,24)/b7-6+
InChIKeyQRUBBFARQYAIIF-VOTSOKGWSA-N
MW375.38 g/mol
LogP1.28
Rot. Bonds7

About propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17176001) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17176001
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namepropyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O6/c1-2-10-27-17(23)12-15-18(24)19-8-9-20(15)16(22)7-6-13-4-3-5-14(11-13)21(25)26/h3-7,11,15H,2,8-10,12H2,1H3,(H,19,24)/b7-6+
InChIKeyQRUBBFARQYAIIF-VOTSOKGWSA-N
XLogP1.28
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 4926296
butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186949
pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176314
2-phenoxyethyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176261
2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186923
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121
(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one
CID 94130895
3-ethyl-4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 72688402
2-phenylethyl 2-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17195483
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
butyl 2-[1-(2-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959143

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (CID 17176001) is propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is QRUBBFARQYAIIF-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-2-10-27-17(23)12-15-18(24)19-8-9-20(15)16(22)7-6-13-4-3-5-14(11-13)21(25)26/h3-7,11,15H,2,8-10,12H2,1H3,(H,19,24)/b7-6+.
What are the key properties of propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 375.38 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17176001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).