tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate

C17H24BrN3O4 — CID 113456259

IUPACtert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
SMILESCc1cc(Br)c(NC2CCC(NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24BrN3O4/c1-10-7-13(18)14(9-15(10)21(23)24)19-11-5-6-12(8-11)20-16(22)25-17(2,3)4/h7,9,11-12,19H,5-6,8H2,1-4H3,(H,20,22)
InChIKeyWTIWVSAYBAPWNF-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate

tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate (PubChem CID 113456259) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
PubChem CID113456259
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Nametert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
SMILESCc1cc(Br)c(NC2CCC(NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24BrN3O4/c1-10-7-13(18)14(9-15(10)21(23)24)19-11-5-6-12(8-11)20-16(22)25-17(2,3)4/h7,9,11-12,19H,5-6,8H2,1-4H3,(H,20,22)
InChIKeyWTIWVSAYBAPWNF-UHFFFAOYSA-N
XLogP4.52
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.52
H-Bond Donors ≤ 52
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 N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
CID 107629946
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601842

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate (CID 113456259) is tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate is Cc1cc(Br)c(NC2CCC(NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate?
The InChIKey is WTIWVSAYBAPWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-10-7-13(18)14(9-15(10)21(23)24)19-11-5-6-12(8-11)20-16(22)25-17(2,3)4/h7,9,11-12,19H,5-6,8H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate?
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate has a molecular weight of 414.30 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate is sourced from PubChem (CID 113456259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).