tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate

C18H26ClN3O4 — CID 118228890

IUPACtert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(N[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)c1Cl
InChIInChI=1S/C18H26ClN3O4/c1-12-8-9-14(22(24)25)16(15(12)19)20-13-7-5-6-10-21(11-13)17(23)26-18(2,3)4/h8-9,13,20H,5-7,10-11H2,1-4H3/t13-/m1/s1
InChIKeyGMZMXDGOXUIPAQ-CYBMUJFWSA-N
MW383.88 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate

tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate (PubChem CID 118228890) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
PubChem CID118228890
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nametert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(N[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)c1Cl
InChIInChI=1S/C18H26ClN3O4/c1-12-8-9-14(22(24)25)16(15(12)19)20-13-7-5-6-10-21(11-13)17(23)26-18(2,3)4/h8-9,13,20H,5-7,10-11H2,1-4H3/t13-/m1/s1
InChIKeyGMZMXDGOXUIPAQ-CYBMUJFWSA-N
XLogP4.76
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.76
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 (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
CID 140914035
tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate
CID 118224114
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
CID 118223893
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate
CID 118228895
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate (CID 118228890) is tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate is Cc1ccc([N+](=O)[O-])c(N[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)c1Cl.
What is the InChIKey of tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate?
The InChIKey is GMZMXDGOXUIPAQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-12-8-9-14(22(24)25)16(15(12)19)20-13-7-5-6-10-21(11-13)17(23)26-18(2,3)4/h8-9,13,20H,5-7,10-11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate?
tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 4.76, 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-methyl-6-nitroanilino)azepane-1-carboxylate is sourced from PubChem (CID 118228890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).