tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate

C23H35ClN4O5 — CID 118224114

IUPACtert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H](Nc2c([N+](=O)[O-])ccc(OCCN3CCCC3)c2Cl)C1
InChIInChI=1S/C23H35ClN4O5/c1-23(2,3)33-22(29)27-13-5-4-8-17(16-27)25-21-18(28(30)31)9-10-19(20(21)24)32-15-14-26-11-6-7-12-26/h9-10,17,25H,4-8,11-16H2,1-3H3/t17-/m1/s1
InChIKeyLIDIRSTVVGWORH-QGZVFWFLSA-N
MW483.01 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate

tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate (PubChem CID 118224114) has the molecular formula C23H35ClN4O5 and a molecular weight of 483.01 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate
PubChem CID118224114
Molecular FormulaC23H35ClN4O5
Molecular Weight483.01 g/mol
Exact Mass482.23
IUPAC Nametert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H](Nc2c([N+](=O)[O-])ccc(OCCN3CCCC3)c2Cl)C1
InChIInChI=1S/C23H35ClN4O5/c1-23(2,3)33-22(29)27-13-5-4-8-17(16-27)25-21-18(28(30)31)9-10-19(20(21)24)32-15-14-26-11-6-7-12-26/h9-10,17,25H,4-8,11-16H2,1-3H3/t17-/m1/s1
InChIKeyLIDIRSTVVGWORH-QGZVFWFLSA-N
XLogP4.92
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-6-nitroanilino)azepane-1-carboxylate
CID 118228890
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CID 140914035
tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
CID 118223893
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CID 66728670
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
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-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate (CID 118224114) is tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H](Nc2c([N+](=O)[O-])ccc(OCCN3CCCC3)c2Cl)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate?
The InChIKey is LIDIRSTVVGWORH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H35ClN4O5/c1-23(2,3)33-22(29)27-13-5-4-8-17(16-27)25-21-18(28(30)31)9-10-19(20(21)24)32-15-14-26-11-6-7-12-26/h9-10,17,25H,4-8,11-16H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate?
tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-chloro-6-nitro-3-(2-pyrrolidin-1-ylethoxy)anilino]azepane-1-carboxylate is sourced from PubChem (CID 118224114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).