[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate

C17H22N2O6 — CID 174974109

IUPAC[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H]1C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6/c1-17(2,3)16(21)25-18-10-6-8-12(18)14(20)11-24-15-9-5-4-7-13(15)19(22)23/h4-5,7,9,12H,6,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyMWXHTLSQNFZVOQ-GFCCVEGCSA-N
MW350.37 g/mol
LogP2.51
Rot. Bonds6

About [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate

[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174974109) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174974109
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H]1C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O6/c1-17(2,3)16(21)25-18-10-6-8-12(18)14(20)11-24-15-9-5-4-7-13(15)19(22)23/h4-5,7,9,12H,6,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyMWXHTLSQNFZVOQ-GFCCVEGCSA-N
XLogP2.51
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
N-(2-methyl-2-piperidin-1-ylpropyl)-2-(2-nitrophenoxy)acetamide
CID 51164344
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 42026214
2-methyl-1-(2-nitrophenoxy)piperidine
CID 12720965
methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513767
N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174974109) is [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@@H]1C(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MWXHTLSQNFZVOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)16(21)25-18-10-6-8-12(18)14(20)11-24-15-9-5-4-7-13(15)19(22)23/h4-5,7,9,12H,6,8,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 350.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174974109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).