methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate

C18H23N3O4 — CID 133347863

IUPACmethyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC2CC(C)N(C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4/c1-12-9-14(11-20(12)15-5-6-15)19-16-7-3-13(4-8-18(22)25-2)10-17(16)21(23)24/h3-4,7-8,10,12,14-15,19H,5-6,9,11H2,1-2H3/b8-4+
InChIKeyOJVWFEQSXABDOP-XBXARRHUSA-N
MW345.40 g/mol
LogP2.82
Rot. Bonds6

About methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate (PubChem CID 133347863) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
PubChem CID133347863
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC2CC(C)N(C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4/c1-12-9-14(11-20(12)15-5-6-15)19-16-7-3-13(4-8-18(22)25-2)10-17(16)21(23)24/h3-4,7-8,10,12,14-15,19H,5-6,9,11H2,1-2H3/b8-4+
InChIKeyOJVWFEQSXABDOP-XBXARRHUSA-N
XLogP2.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.82
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

1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133347843
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CID 95690016
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CID 76869863
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methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate (CID 133347863) is methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NC2CC(C)N(C3CC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
The InChIKey is OJVWFEQSXABDOP-XBXARRHUSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-9-14(11-20(12)15-5-6-15)19-16-7-3-13(4-8-18(22)25-2)10-17(16)21(23)24/h3-4,7-8,10,12,14-15,19H,5-6,9,11H2,1-2H3/b8-4+.
What are the key properties of methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133347863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).