(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid

C14H16N2O5 — CID 103536012

IUPAC(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
SMILESCOC1CCN(c2ccc(/C=C/C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N2O5/c1-21-11-6-7-15(9-11)12-4-2-10(3-5-14(17)18)8-13(12)16(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyZIVCSIGVXXWXCR-HWKANZROSA-N
MW292.29 g/mol
LogP1.92
Rot. Bonds5

About (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid (PubChem CID 103536012) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
PubChem CID103536012
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
SMILESCOC1CCN(c2ccc(/C=C/C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N2O5/c1-21-11-6-7-15(9-11)12-4-2-10(3-5-14(17)18)8-13(12)16(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyZIVCSIGVXXWXCR-HWKANZROSA-N
XLogP1.92
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
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
3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
CID 155923727
(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 28832813
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 103536011
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid (CID 103536012) is (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid is COC1CCN(c2ccc(/C=C/C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is ZIVCSIGVXXWXCR-HWKANZROSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-11-6-7-15(9-11)12-4-2-10(3-5-14(17)18)8-13(12)16(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 103536012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).