tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate

C16H23N3O5 — CID 70074986

IUPACtert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
SMILESCC(=O)c1cc(CCCN(N)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-11(20)13-10-12(7-8-14(13)19(22)23)6-5-9-18(17)15(21)24-16(2,3)4/h7-8,10H,5-6,9,17H2,1-4H3
InChIKeyOPTJPMNVRCLOST-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate

tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate (PubChem CID 70074986) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
PubChem CID70074986
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nametert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
SMILESCC(=O)c1cc(CCCN(N)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-11(20)13-10-12(7-8-14(13)19(22)23)6-5-9-18(17)15(21)24-16(2,3)4/h7-8,10H,5-6,9,17H2,1-4H3
InChIKeyOPTJPMNVRCLOST-UHFFFAOYSA-N
XLogP2.84
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 158514561
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate
CID 67686133
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate?
The IUPAC name of tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate (CID 70074986) is tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate.
What is the SMILES notation for tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate?
The canonical SMILES for tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate is CC(=O)c1cc(CCCN(N)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate?
The InChIKey is OPTJPMNVRCLOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-11(20)13-10-12(7-8-14(13)19(22)23)6-5-9-18(17)15(21)24-16(2,3)4/h7-8,10H,5-6,9,17H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate?
tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate has a molecular weight of 337.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate is sourced from PubChem (CID 70074986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).