methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate

C16H23N3O6 — CID 90079372

IUPACmethyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate
SMILESCCCCOC(=O)NCC(CC(=O)OC)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-4-9-25-16(21)17-11-12(10-15(20)24-2)18-13-7-5-6-8-14(13)19(22)23/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,17,21)
InChIKeyFQDISFVZUHMNRA-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.46
Rot. Bonds10

About methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate

methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate (PubChem CID 90079372) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate
PubChem CID90079372
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate
SMILESCCCCOC(=O)NCC(CC(=O)OC)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-4-9-25-16(21)17-11-12(10-15(20)24-2)18-13-7-5-6-8-14(13)19(22)23/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,17,21)
InChIKeyFQDISFVZUHMNRA-UHFFFAOYSA-N
XLogP2.46
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

propyl N-(2-nitroanilino)carbamate
CID 68978781
propyl 2-(2-nitroanilino)acetate
CID 175410298
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
CID 7310670
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691
2-nitro-N-nonan-2-ylaniline
CID 43718170
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
2-(butoxycarbonylamino)ethyl benzoate
CID 570837

Frequently Asked Questions

What is the IUPAC name of methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate?
The IUPAC name of methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate (CID 90079372) is methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate.
What is the SMILES notation for methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate?
The canonical SMILES for methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate is CCCCOC(=O)NCC(CC(=O)OC)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate?
The InChIKey is FQDISFVZUHMNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-3-4-9-25-16(21)17-11-12(10-15(20)24-2)18-13-7-5-6-8-14(13)19(22)23/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,17,21).
What are the key properties of methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate?
methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate has a molecular weight of 353.38 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate is sourced from PubChem (CID 90079372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).