methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate

C20H27N3O5 — CID 133271903

IUPACmethyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCC(N3CCOC(C)C3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5/c1-15-14-22(11-12-28-15)17-7-9-21(10-8-17)18-5-3-16(4-6-20(24)27-2)13-19(18)23(25)26/h3-6,13,15,17H,7-12,14H2,1-2H3/b6-4+
InChIKeyXGWHBWLSMQSSCT-GQCTYLIASA-N
MW389.45 g/mol
LogP2.47
Rot. Bonds5

About methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate (PubChem CID 133271903) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
PubChem CID133271903
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCC(N3CCOC(C)C3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5/c1-15-14-22(11-12-28-15)17-7-9-21(10-8-17)18-5-3-16(4-6-20(24)27-2)13-19(18)23(25)26/h3-6,13,15,17H,7-12,14H2,1-2H3/b6-4+
InChIKeyXGWHBWLSMQSSCT-GQCTYLIASA-N
XLogP2.47
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
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-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 126809518
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
CID 103536012
methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 129375126
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 52501996
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate (CID 133271903) is methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N2CCC(N3CCOC(C)C3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is XGWHBWLSMQSSCT-GQCTYLIASA-N. The full InChI is InChI=1S/C20H27N3O5/c1-15-14-22(11-12-28-15)17-7-9-21(10-8-17)18-5-3-16(4-6-20(24)27-2)13-19(18)23(25)26/h3-6,13,15,17H,7-12,14H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133271903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).