tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate

C16H21F2N3O4 — CID 71055097

IUPACtert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21F2N3O4/c1-16(2,3)25-15(22)20-6-4-11(5-7-20)19-13-9-10(17)8-12(18)14(13)21(23)24/h8-9,11,19H,4-7H2,1-3H3
InChIKeyALRSOCMPCKNNBI-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 71055097) has the molecular formula C16H21F2N3O4 and a molecular weight of 357.36 g/mol. Its IUPAC name is tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
PubChem CID71055097
Molecular FormulaC16H21F2N3O4
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21F2N3O4/c1-16(2,3)25-15(22)20-6-4-11(5-7-20)19-13-9-10(17)8-12(18)14(13)21(23)24/h8-9,11,19H,4-7H2,1-3H3
InChIKeyALRSOCMPCKNNBI-UHFFFAOYSA-N
XLogP3.68
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.68
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'}

Analyze tert-butyl 4-(3,5-difluoro-2-nitroanilino)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-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 143429988
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate (CID 71055097) is tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is ALRSOCMPCKNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O4/c1-16(2,3)25-15(22)20-6-4-11(5-7-20)19-13-9-10(17)8-12(18)14(13)21(23)24/h8-9,11,19H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 71055097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).