tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate

C18H25NO6 — CID 165018593

IUPACtert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate
SMILESCOc1ccc(COCC2(CC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25NO6/c1-17(2,3)25-16(20)10-18(7-8-18)12-24-11-13-5-6-15(23-4)14(9-13)19(21)22/h5-6,9H,7-8,10-12H2,1-4H3
InChIKeyIUJYQUOOCHBLRJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.63
Rot. Bonds8

About tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate

tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate (PubChem CID 165018593) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate
PubChem CID165018593
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate
SMILESCOc1ccc(COCC2(CC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25NO6/c1-17(2,3)25-16(20)10-18(7-8-18)12-24-11-13-5-6-15(23-4)14(9-13)19(21)22/h5-6,9H,7-8,10-12H2,1-4H3
InChIKeyIUJYQUOOCHBLRJ-UHFFFAOYSA-N
XLogP3.63
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65496144
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
[1-[(4-methoxy-3-nitrophenyl)methylamino]cyclobutyl]methanol
CID 115733413
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 65393807
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate?
The IUPAC name of tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate (CID 165018593) is tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate is COc1ccc(COCC2(CC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate?
The InChIKey is IUJYQUOOCHBLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-17(2,3)25-16(20)10-18(7-8-18)12-24-11-13-5-6-15(23-4)14(9-13)19(21)22/h5-6,9H,7-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate?
tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate has a molecular weight of 351.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate is sourced from PubChem (CID 165018593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).