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

C17H24BrN3O4 — CID 113250545

IUPACtert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)19-10-11-5-4-6-14(11)20-12-7-8-13(18)15(9-12)21(23)24/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,19,22)
InChIKeyDUCPGURTINXNQH-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.46
Rot. Bonds5

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

tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate (PubChem CID 113250545) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate
PubChem CID113250545
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Nametert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)19-10-11-5-4-6-14(11)20-12-7-8-13(18)15(9-12)21(23)24/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,19,22)
InChIKeyDUCPGURTINXNQH-UHFFFAOYSA-N
XLogP4.46
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.46
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-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate
CID 103695645
tert-butyl N-[[2-(3-fluoro-4-hydroxyanilino)cyclopentyl]methyl]carbamate
CID 103695824
tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate
CID 107597176
tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695365
tert-butyl N-[[2-(2-bromo-4-fluoroanilino)cyclopentyl]methyl]carbamate
CID 103695639
tert-butyl N-[[2-(2,5-difluoroanilino)cyclopentyl]methyl]carbamate
CID 103695556
tert-butyl N-[[2-[(3-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103750525
tert-butyl N-[[2-(2-iodoanilino)cyclopentyl]methyl]carbamate
CID 103695647
tert-butyl N-[[2-(2-chloroanilino)cyclopentyl]methyl]carbamate
CID 103695578
tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate
CID 103731044
tert-butyl N-[[2-(2-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695367
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate (CID 113250545) is tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate?
The InChIKey is DUCPGURTINXNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)19-10-11-5-4-6-14(11)20-12-7-8-13(18)15(9-12)21(23)24/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate has a molecular weight of 414.30 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 113250545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).