5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate

C19H27BrN2O6 — CID 141255641

IUPAC5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate
SMILESCC(=O)OCCCCCN(Cc1ccc(Br)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN2O6/c1-14(23)27-11-7-5-6-10-21(18(24)28-19(2,3)4)13-15-8-9-16(20)12-17(15)22(25)26/h8-9,12H,5-7,10-11,13H2,1-4H3
InChIKeyOSQLBDGQRGUNSL-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.83
Rot. Bonds9

About 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate

5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate (PubChem CID 141255641) has the molecular formula C19H27BrN2O6 and a molecular weight of 459.34 g/mol. Its IUPAC name is 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate.

Molecular Properties

Compound Name5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate
PubChem CID141255641
Molecular FormulaC19H27BrN2O6
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC Name5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate
SMILESCC(=O)OCCCCCN(Cc1ccc(Br)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN2O6/c1-14(23)27-11-7-5-6-10-21(18(24)28-19(2,3)4)13-15-8-9-16(20)12-17(15)22(25)26/h8-9,12H,5-7,10-11,13H2,1-4H3
InChIKeyOSQLBDGQRGUNSL-UHFFFAOYSA-N
XLogP4.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate
CID 141201969
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
CID 70074986
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
CID 172876603

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate?
The IUPAC name of 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate (CID 141255641) is 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate.
What is the SMILES notation for 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate?
The canonical SMILES for 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate is CC(=O)OCCCCCN(Cc1ccc(Br)cc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate?
The InChIKey is OSQLBDGQRGUNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O6/c1-14(23)27-11-7-5-6-10-21(18(24)28-19(2,3)4)13-15-8-9-16(20)12-17(15)22(25)26/h8-9,12H,5-7,10-11,13H2,1-4H3.
What are the key properties of 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate?
5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate has a molecular weight of 459.34 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate is sourced from PubChem (CID 141255641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).