1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone

C22H26N2O6 — CID 102143447

IUPAC1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=O)C(c1ccccc1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-29-13-15-11-12-16(14-30-2)23(15)22(26)21(18-8-4-6-10-20(18)25)17-7-3-5-9-19(17)24(27)28/h3-10,15-16,21,25H,11-14H2,1-2H3/t15-,16-,21?/m0/s1
InChIKeyKVEDDOVLVGTPKD-MBFMUOJQSA-N
MW414.46 g/mol
LogP3.08
Rot. Bonds8

About 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone

1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone (PubChem CID 102143447) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone
PubChem CID102143447
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=O)C(c1ccccc1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-29-13-15-11-12-16(14-30-2)23(15)22(26)21(18-8-4-6-10-20(18)25)17-7-3-5-9-19(17)24(27)28/h3-10,15-16,21,25H,11-14H2,1-2H3/t15-,16-,21?/m0/s1
InChIKeyKVEDDOVLVGTPKD-MBFMUOJQSA-N
XLogP3.08
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

2-(2-hydroxyphenyl)-2-(2-nitrophenyl)-1-piperidin-1-ylethanone
CID 102143423
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
[4-methoxy-1-[1-(2-nitrophenyl)ethyl]piperidin-2-yl]methanamine
CID 115963082
(R)-cyclopentyl-(2-nitrophenyl)methanol
CID 125472167
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
1-ethyl-N-[1-(2-nitrophenyl)ethyl]piperidin-4-amine
CID 61039638
1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122009042
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
CID 23397302
4-[1-(2-nitrophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43748840

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone (CID 102143447) is 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone is COC[C@@H]1CC[C@@H](COC)N1C(=O)C(c1ccccc1O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone?
The InChIKey is KVEDDOVLVGTPKD-MBFMUOJQSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-29-13-15-11-12-16(14-30-2)23(15)22(26)21(18-8-4-6-10-20(18)25)17-7-3-5-9-19(17)24(27)28/h3-10,15-16,21,25H,11-14H2,1-2H3/t15-,16-,21?/m0/s1.
What are the key properties of 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone?
1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone has a molecular weight of 414.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 102143447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).