[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate

C16H22N2O4 — CID 174722000

IUPAC[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc([N+](=O)[O-])c(C)cc1C1CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C16H22N2O4/c1-10-7-14(18(20)21)11(2)6-13(10)12-8-17(9-12)22-15(19)16(3,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyIUBOJJBLEMVTAL-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.12
Rot. Bonds3

About [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate

[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174722000) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174722000
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc([N+](=O)[O-])c(C)cc1C1CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C16H22N2O4/c1-10-7-14(18(20)21)11(2)6-13(10)12-8-17(9-12)22-15(19)16(3,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyIUBOJJBLEMVTAL-UHFFFAOYSA-N
XLogP3.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174680638
[(3S)-3-(5-chloro-4-nitropyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175301646
[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175265910
[4-[(3-nitro-4-pyridinyl)oxymethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175294003
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone
CID 24827018
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71133767
[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174680963

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate (CID 174722000) is [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate is Cc1cc([N+](=O)[O-])c(C)cc1C1CN(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IUBOJJBLEMVTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-7-14(18(20)21)11(2)6-13(10)12-8-17(9-12)22-15(19)16(3,4)5/h6-7,12H,8-9H2,1-5H3.
What are the key properties of [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate?
[3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 306.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethyl-4-nitrophenyl)azetidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174722000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).