ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate

C15H18BrN3O4 — CID 134846541

IUPACethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCCOC(=O)/C(=C(/N)N1CCCC1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H18BrN3O4/c1-2-23-15(20)13(14(17)18-7-3-4-8-18)11-6-5-10(19(21)22)9-12(11)16/h5-6,9H,2-4,7-8,17H2,1H3/b14-13-
InChIKeyMXKOYIZGTQFVMB-YPKPFQOOSA-N
MW384.23 g/mol
LogP2.64
Rot. Bonds5

About ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate

ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate (PubChem CID 134846541) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
PubChem CID134846541
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Nameethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCCOC(=O)/C(=C(/N)N1CCCC1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H18BrN3O4/c1-2-23-15(20)13(14(17)18-7-3-4-8-18)11-6-5-10(19(21)22)9-12(11)16/h5-6,9H,2-4,7-8,17H2,1H3/b14-13-
InChIKeyMXKOYIZGTQFVMB-YPKPFQOOSA-N
XLogP2.64
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.64
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

diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 62171436
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
ethyl 2-[[4-nitro-N-(pyrrolidine-1-carbothioyl)anilino]methyl]prop-2-enoate
CID 102282354
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
ethyl (Z)-2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135486006

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate (CID 134846541) is ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate is CCOC(=O)/C(=C(/N)N1CCCC1)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The InChIKey is MXKOYIZGTQFVMB-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-2-23-15(20)13(14(17)18-7-3-4-8-18)11-6-5-10(19(21)22)9-12(11)16/h5-6,9H,2-4,7-8,17H2,1H3/b14-13-.
What are the key properties of ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate?
ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate has a molecular weight of 384.23 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-(2-bromo-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate is sourced from PubChem (CID 134846541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).