(4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate

C17H20N2O6 — CID 23146186

IUPAC(4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate
SMILESCCC(C)OC(=O)CNCC#CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O6/c1-3-13(2)25-17(21)11-18-10-4-5-16(20)24-12-14-6-8-15(9-7-14)19(22)23/h6-9,13,18H,3,10-12H2,1-2H3
InChIKeySVUQPOZSPACGPS-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.57
Rot. Bonds8

About (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate

(4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate (PubChem CID 23146186) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate
PubChem CID23146186
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate
SMILESCCC(C)OC(=O)CNCC#CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O6/c1-3-13(2)25-17(21)11-18-10-4-5-16(20)24-12-14-6-8-15(9-7-14)19(22)23/h6-9,13,18H,3,10-12H2,1-2H3
InChIKeySVUQPOZSPACGPS-UHFFFAOYSA-N
XLogP1.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate
CID 71366688
butan-2-yl 4-nitrobenzoate
CID 591695
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate (CID 23146186) is (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate is CCC(C)OC(=O)CNCC#CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
The InChIKey is SVUQPOZSPACGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-3-13(2)25-17(21)11-18-10-4-5-16(20)24-12-14-6-8-15(9-7-14)19(22)23/h6-9,13,18H,3,10-12H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate?
(4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate has a molecular weight of 348.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate is sourced from PubChem (CID 23146186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).