tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate

C22H30FN3O4 — CID 140860823

IUPACtert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC=C(c3ccc([N+](=O)[O-])cc3F)CC2)CC1
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)30-21(27)25-12-6-16(7-13-25)15-24-10-8-17(9-11-24)19-5-4-18(26(28)29)14-20(19)23/h4-5,8,14,16H,6-7,9-13,15H2,1-3H3
InChIKeyOCQORSNQSDCANX-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 140860823) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID140860823
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Nametert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC=C(c3ccc([N+](=O)[O-])cc3F)CC2)CC1
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)30-21(27)25-12-6-16(7-13-25)15-24-10-8-17(9-11-24)19-5-4-18(26(28)29)14-20(19)23/h4-5,8,14,16H,6-7,9-13,15H2,1-3H3
InChIKeyOCQORSNQSDCANX-UHFFFAOYSA-N
XLogP4.47
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
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'}

Analyze tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665
tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate (CID 140860823) is tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CC=C(c3ccc([N+](=O)[O-])cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OCQORSNQSDCANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-22(2,3)30-21(27)25-12-6-16(7-13-25)15-24-10-8-17(9-11-24)19-5-4-18(26(28)29)14-20(19)23/h4-5,8,14,16H,6-7,9-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 140860823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).