methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate

C20H22N2O5 — CID 133438522

IUPACmethyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CN(c2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H22N2O5/c1-27-20(24)17-10-16(15-5-3-2-4-6-15)11-21(12-17)19-9-14(13-23)7-8-18(19)22(25)26/h2-9,16-17,23H,10-13H2,1H3
InChIKeyNGLGWCWMQMMNHX-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.87
Rot. Bonds5

About methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate

methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate (PubChem CID 133438522) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate
PubChem CID133438522
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)CN(c2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H22N2O5/c1-27-20(24)17-10-16(15-5-3-2-4-6-15)11-21(12-17)19-9-14(13-23)7-8-18(19)22(25)26/h2-9,16-17,23H,10-13H2,1H3
InChIKeyNGLGWCWMQMMNHX-UHFFFAOYSA-N
XLogP2.87
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.87
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

methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
[3-[2-(3-methoxyphenyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133438449
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
[3-[2-(methoxymethyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133437883
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
[4-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]methanol
CID 56806213
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
methyl 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-phenylpiperidine-3-carboxylate
CID 133451486
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate (CID 133438522) is methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate is COC(=O)C1CC(c2ccccc2)CN(c2cc(CO)ccc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate?
The InChIKey is NGLGWCWMQMMNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-27-20(24)17-10-16(15-5-3-2-4-6-15)11-21(12-17)19-9-14(13-23)7-8-18(19)22(25)26/h2-9,16-17,23H,10-13H2,1H3.
What are the key properties of methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate?
methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 133438522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).