[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid

C17H22FN3O5 — CID 129284113

IUPAC[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(N3CCC(F)(CNC(=O)O)CC3)cc2O1
InChIInChI=1S/C17H22FN3O5/c1-16(2)9-11-7-13(21(24)25)12(8-14(11)26-16)20-5-3-17(18,4-6-20)10-19-15(22)23/h7-8,19H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyDJXBXNJABYMWMO-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.88
Rot. Bonds4

About [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid

[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid (PubChem CID 129284113) has the molecular formula C17H22FN3O5 and a molecular weight of 367.38 g/mol. Its IUPAC name is [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
PubChem CID129284113
Molecular FormulaC17H22FN3O5
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Name[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(N3CCC(F)(CNC(=O)O)CC3)cc2O1
InChIInChI=1S/C17H22FN3O5/c1-16(2)9-11-7-13(21(24)25)12(8-14(11)26-16)20-5-3-17(18,4-6-20)10-19-15(22)23/h7-8,19H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyDJXBXNJABYMWMO-UHFFFAOYSA-N
XLogP2.88
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol
CID 129284153
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
CID 129284023
[1-(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methanol
CID 129284480
6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
CID 129284064
[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium
CID 166004575
1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
CID 129284011
ethane;methanol;1-propyl-4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazine
CID 145338536
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide
CID 129298712
N,2,2-trimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-amine
CID 167038773
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
2,2-dimethyl-6-pyrrolidin-1-yl-3H-1-benzofuran-5-amine
CID 129298388

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid (CID 129284113) is [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid is CC1(C)Cc2cc([N+](=O)[O-])c(N3CCC(F)(CNC(=O)O)CC3)cc2O1.
What is the InChIKey of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid?
The InChIKey is DJXBXNJABYMWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5/c1-16(2)9-11-7-13(21(24)25)12(8-14(11)26-16)20-5-3-17(18,4-6-20)10-19-15(22)23/h7-8,19H,3-6,9-10H2,1-2H3,(H,22,23).
What are the key properties of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid?
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid has a molecular weight of 367.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 129284113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).