tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate

C18H25ClFN3O4 — CID 140914035

IUPACtert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@@H](Nc2c([N+](=O)[O-])ccc(F)c2Cl)C1
InChIInChI=1S/C18H25ClFN3O4/c1-18(2,3)27-17(24)22-10-6-4-5-7-12(11-22)21-16-14(23(25)26)9-8-13(20)15(16)19/h8-9,12,21H,4-7,10-11H2,1-3H3/t12-/m1/s1
InChIKeyMLENZGSKYDXEQV-GFCCVEGCSA-N
MW401.87 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate

tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate (PubChem CID 140914035) has the molecular formula C18H25ClFN3O4 and a molecular weight of 401.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
PubChem CID140914035
Molecular FormulaC18H25ClFN3O4
Molecular Weight401.87 g/mol
Exact Mass401.15
IUPAC Nametert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@@H](Nc2c([N+](=O)[O-])ccc(F)c2Cl)C1
InChIInChI=1S/C18H25ClFN3O4/c1-18(2,3)27-17(24)22-10-6-4-5-7-12(11-22)21-16-14(23(25)26)9-8-13(20)15(16)19/h8-9,12,21H,4-7,10-11H2,1-3H3/t12-/m1/s1
InChIKeyMLENZGSKYDXEQV-GFCCVEGCSA-N
XLogP4.98
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.98
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

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tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate
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tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
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tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
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tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
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4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
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tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
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tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
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tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate (CID 140914035) is tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC[C@@H](Nc2c([N+](=O)[O-])ccc(F)c2Cl)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate?
The InChIKey is MLENZGSKYDXEQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25ClFN3O4/c1-18(2,3)27-17(24)22-10-6-4-5-7-12(11-22)21-16-14(23(25)26)9-8-13(20)15(16)19/h8-9,12,21H,4-7,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate?
tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate has a molecular weight of 401.87 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate is sourced from PubChem (CID 140914035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).