2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid

C15H20N2O4 — CID 63062464

IUPAC2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c18-15(19)10-12-4-3-8-16(11-12)9-7-13-5-1-2-6-14(13)17(20)21/h1-2,5-6,12H,3-4,7-11H2,(H,18,19)
InChIKeyVTJXWHCROAVZPN-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.32
Rot. Bonds6

About 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid

2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid (PubChem CID 63062464) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid
PubChem CID63062464
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c18-15(19)10-12-4-3-8-16(11-12)9-7-13-5-1-2-6-14(13)17(20)21/h1-2,5-6,12H,3-4,7-11H2,(H,18,19)
InChIKeyVTJXWHCROAVZPN-UHFFFAOYSA-N
XLogP2.32
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 63061791
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
2-[1-(3-phenylprop-2-enyl)piperidin-3-yl]acetic acid
CID 76954218
1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine
CID 57092279
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160294
2-[(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160295
2-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperidin-3-yl]acetic acid
CID 55105432

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid (CID 63062464) is 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CCc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid?
The InChIKey is VTJXWHCROAVZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-15(19)10-12-4-3-8-16(11-12)9-7-13-5-1-2-6-14(13)17(20)21/h1-2,5-6,12H,3-4,7-11H2,(H,18,19).
What are the key properties of 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid?
2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid has a molecular weight of 292.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 63062464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).