tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate

C20H28FN3O4 — CID 143429988

IUPACtert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C3CCC3)cc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(25)23-9-7-15(8-10-23)22-17-12-14(13-5-4-6-13)11-16(21)18(17)24(26)27/h11-13,15,22H,4-10H2,1-3H3
InChIKeyYDHHZOIRMDYHQU-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 143429988) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
PubChem CID143429988
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nametert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C3CCC3)cc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(25)23-9-7-15(8-10-23)22-17-12-14(13-5-4-6-13)11-16(21)18(17)24(26)27/h11-13,15,22H,4-10H2,1-3H3
InChIKeyYDHHZOIRMDYHQU-UHFFFAOYSA-N
XLogP4.81
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.81
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

tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate (CID 143429988) is tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(C3CCC3)cc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is YDHHZOIRMDYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-20(2,3)28-19(25)23-9-7-15(8-10-23)22-17-12-14(13-5-4-6-13)11-16(21)18(17)24(26)27/h11-13,15,22H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 143429988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).