(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol

C16H18N2O4 — CID 7443091

IUPAC(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CN2CCC[C@H](O)C2)o1
InChIInChI=1S/C16H18N2O4/c19-12-4-3-9-17(10-12)11-13-7-8-16(22-13)14-5-1-2-6-15(14)18(20)21/h1-2,5-8,12,19H,3-4,9-11H2/t12-/m0/s1
InChIKeySMDREIUPALVXIS-LBPRGKRZSA-N
MW302.33 g/mol
LogP2.81
Rot. Bonds4

About (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol

(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol (PubChem CID 7443091) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
PubChem CID7443091
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CN2CCC[C@H](O)C2)o1
InChIInChI=1S/C16H18N2O4/c19-12-4-3-9-17(10-12)11-13-7-8-16(22-13)14-5-1-2-6-15(14)18(20)21/h1-2,5-8,12,19H,3-4,9-11H2/t12-/m0/s1
InChIKeySMDREIUPALVXIS-LBPRGKRZSA-N
XLogP2.81
TPSA79.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.81
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
2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160294
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
6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124427
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
5-[(3-hydroxypiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61434674
N,1-dimethyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 782059
1-(2-methoxyphenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperazine
CID 1375626
1-[(5-methylfuran-2-yl)methyl]piperidin-3-ol
CID 62022683

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol (CID 7443091) is (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol is O=[N+]([O-])c1ccccc1-c1ccc(CN2CCC[C@H](O)C2)o1.
What is the InChIKey of (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol?
The InChIKey is SMDREIUPALVXIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-12-4-3-9-17(10-12)11-13-7-8-16(22-13)14-5-1-2-6-15(14)18(20)21/h1-2,5-8,12,19H,3-4,9-11H2/t12-/m0/s1.
What are the key properties of (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol?
(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol has a molecular weight of 302.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 7443091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).