tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate

C17H23ClN2O6 — CID 129125128

IUPACtert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate
SMILESCC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClN2O6/c1-10-13(18)9-12(11(2)21)15(14(10)20(23)24)25-8-6-7-19-16(22)26-17(3,4)5/h9H,6-8H2,1-5H3,(H,19,22)
InChIKeyNOZBBTAFHCBGBH-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate

tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate (PubChem CID 129125128) has the molecular formula C17H23ClN2O6 and a molecular weight of 386.83 g/mol. Its IUPAC name is tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate
PubChem CID129125128
Molecular FormulaC17H23ClN2O6
Molecular Weight386.83 g/mol
Exact Mass386.12
IUPAC Nametert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate
SMILESCC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClN2O6/c1-10-13(18)9-12(11(2)21)15(14(10)20(23)24)25-8-6-7-19-16(22)26-17(3,4)5/h9H,6-8H2,1-5H3,(H,19,22)
InChIKeyNOZBBTAFHCBGBH-UHFFFAOYSA-N
XLogP4.05
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate
CID 86697528
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid
CID 167506055
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
CID 159405192
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate (CID 129125128) is tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate is CC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate?
The InChIKey is NOZBBTAFHCBGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O6/c1-10-13(18)9-12(11(2)21)15(14(10)20(23)24)25-8-6-7-19-16(22)26-17(3,4)5/h9H,6-8H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate?
tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate has a molecular weight of 386.83 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate is sourced from PubChem (CID 129125128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).