methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate

C17H23N3O5 — CID 98479897

IUPACmethyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(N2CCN([C@H](C)CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-13(12-21)18-7-9-19(10-8-18)15-5-3-14(4-6-17(22)25-2)11-16(15)20(23)24/h3-6,11,13,21H,7-10,12H2,1-2H3/b6-4-/t13-/m1/s1
InChIKeyAFWLLKFXOQPFOU-RYWCDNDXSA-N
MW349.39 g/mol
LogP1.28
Rot. Bonds6

About methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate

methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate (PubChem CID 98479897) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
PubChem CID98479897
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namemethyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(N2CCN([C@H](C)CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-13(12-21)18-7-9-19(10-8-18)15-5-3-14(4-6-17(22)25-2)11-16(15)20(23)24/h3-6,11,13,21H,7-10,12H2,1-2H3/b6-4-/t13-/m1/s1
InChIKeyAFWLLKFXOQPFOU-RYWCDNDXSA-N
XLogP1.28
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133487188
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate (CID 98479897) is methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C\c1ccc(N2CCN([C@H](C)CO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is AFWLLKFXOQPFOU-RYWCDNDXSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-13(12-21)18-7-9-19(10-8-18)15-5-3-14(4-6-17(22)25-2)11-16(15)20(23)24/h3-6,11,13,21H,7-10,12H2,1-2H3/b6-4-/t13-/m1/s1.
What are the key properties of methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 349.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 98479897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).