2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide

C18H21N3O4 — CID 97160294

IUPAC2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@H]1CCCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1
InChIInChI=1S/C18H21N3O4/c19-18(22)10-13-4-3-9-20(11-13)12-14-7-8-17(25-14)15-5-1-2-6-16(15)21(23)24/h1-2,5-8,13H,3-4,9-12H2,(H2,19,22)/t13-/m1/s1
InChIKeyCXAWNTBJGXVICN-CYBMUJFWSA-N
MW343.38 g/mol
LogP2.94
Rot. Bonds6

About 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide

2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide (PubChem CID 97160294) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
PubChem CID97160294
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@H]1CCCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1
InChIInChI=1S/C18H21N3O4/c19-18(22)10-13-4-3-9-20(11-13)12-14-7-8-17(25-14)15-5-1-2-6-16(15)21(23)24/h1-2,5-8,13H,3-4,9-12H2,(H2,19,22)/t13-/m1/s1
InChIKeyCXAWNTBJGXVICN-CYBMUJFWSA-N
XLogP2.94
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

2-[(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160295
(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
CID 7443091
ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
CID 2845409
(3aS,6aR)-2-[[5-(2-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045334
2-[1-(2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355894
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124427
2-[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]acetic acid
CID 63062464
[5-(2-nitrophenyl)furan-2-yl]methanamine
CID 82114007
1-(2-methoxyphenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperazine
CID 1375626
4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine
CID 129136684
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide (CID 97160294) is 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide is NC(=O)C[C@H]1CCCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1.
What is the InChIKey of 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide?
The InChIKey is CXAWNTBJGXVICN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-18(22)10-13-4-3-9-20(11-13)12-14-7-8-17(25-14)15-5-1-2-6-16(15)21(23)24/h1-2,5-8,13H,3-4,9-12H2,(H2,19,22)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide?
2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide has a molecular weight of 343.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 97160294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).