methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate

C15H17BrN2O6 — CID 56850649

IUPACmethyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate
SMILESCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)/C(C(=O)OC)=C(\C)Br
InChIInChI=1S/C15H17BrN2O6/c1-4-17(13(10(2)16)14(19)23-3)15(20)24-9-11-5-7-12(8-6-11)18(21)22/h5-8H,4,9H2,1-3H3/b13-10+
InChIKeyYOERHDBZZNGTLC-JLHYYAGUSA-N
MW401.21 g/mol
LogP3.35
Rot. Bonds6

About methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate

methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate (PubChem CID 56850649) has the molecular formula C15H17BrN2O6 and a molecular weight of 401.21 g/mol. Its IUPAC name is methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate
PubChem CID56850649
Molecular FormulaC15H17BrN2O6
Molecular Weight401.21 g/mol
Exact Mass400.03
IUPAC Namemethyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate
SMILESCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)/C(C(=O)OC)=C(\C)Br
InChIInChI=1S/C15H17BrN2O6/c1-4-17(13(10(2)16)14(19)23-3)15(20)24-9-11-5-7-12(8-6-11)18(21)22/h5-8H,4,9H2,1-3H3/b13-10+
InChIKeyYOERHDBZZNGTLC-JLHYYAGUSA-N
XLogP3.35
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
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

2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
CID 22631864
N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
CID 88663538
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate (CID 56850649) is methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate is CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)/C(C(=O)OC)=C(\C)Br.
What is the InChIKey of methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate?
The InChIKey is YOERHDBZZNGTLC-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H17BrN2O6/c1-4-17(13(10(2)16)14(19)23-3)15(20)24-9-11-5-7-12(8-6-11)18(21)22/h5-8H,4,9H2,1-3H3/b13-10+.
What are the key properties of methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate?
methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate has a molecular weight of 401.21 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate is sourced from PubChem (CID 56850649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).