2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate

C15H20BrN3O4 — CID 71116561

IUPAC2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20BrN3O4/c1-10(2)9-23-15(20)18-6-5-12(8-18)17-13-7-11(16)3-4-14(13)19(21)22/h3-4,7,10,12,17H,5-6,8-9H2,1-2H3
InChIKeyMZZUEVKPQAZMBX-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.64
Rot. Bonds5

About 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate

2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate (PubChem CID 71116561) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
PubChem CID71116561
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC Name2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20BrN3O4/c1-10(2)9-23-15(20)18-6-5-12(8-18)17-13-7-11(16)3-4-14(13)19(21)22/h3-4,7,10,12,17H,5-6,8-9H2,1-2H3
InChIKeyMZZUEVKPQAZMBX-UHFFFAOYSA-N
XLogP3.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.64
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 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 69128152
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
[4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 133394136
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
2-methylpropyl 4-(2-amino-5-methylanilino)piperidine-1-carboxylate
CID 69132792
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 178073776
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate (CID 71116561) is 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate is CC(C)COC(=O)N1CCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate?
The InChIKey is MZZUEVKPQAZMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4/c1-10(2)9-23-15(20)18-6-5-12(8-18)17-13-7-11(16)3-4-14(13)19(21)22/h3-4,7,10,12,17H,5-6,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate?
2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate has a molecular weight of 386.25 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71116561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).