methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate

C18H18N2O5 — CID 95278467

IUPACmethyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N[C@H](CO)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-25-18(22)10-8-13-7-9-15(17(11-13)20(23)24)19-16(12-21)14-5-3-2-4-6-14/h2-11,16,19,21H,12H2,1H3/b10-8+/t16-/m1/s1
InChIKeyRUSJCIJJIUVWID-XAVKZTDYSA-N
MW342.35 g/mol
LogP2.93
Rot. Bonds7

About methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate (PubChem CID 95278467) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate
PubChem CID95278467
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N[C@H](CO)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-25-18(22)10-8-13-7-9-15(17(11-13)20(23)24)19-16(12-21)14-5-3-2-4-6-14/h2-11,16,19,21H,12H2,1H3/b10-8+/t16-/m1/s1
InChIKeyRUSJCIJJIUVWID-XAVKZTDYSA-N
XLogP2.93
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
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 (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
CID 133277107
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate (CID 95278467) is methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N[C@H](CO)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate?
The InChIKey is RUSJCIJJIUVWID-XAVKZTDYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-25-18(22)10-8-13-7-9-15(17(11-13)20(23)24)19-16(12-21)14-5-3-2-4-6-14/h2-11,16,19,21H,12H2,1H3/b10-8+/t16-/m1/s1.
What are the key properties of methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate has a molecular weight of 342.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 95278467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).