tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate

C18H26BrN3O4 — CID 68853923

IUPACtert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCCN(c2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H26BrN3O4/c1-18(2,3)26-17(23)20-9-8-13-5-4-10-21(12-13)16-11-14(19)6-7-15(16)22(24)25/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,20,23)
InChIKeyIQNFATYDWFUWMP-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate (PubChem CID 68853923) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
PubChem CID68853923
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Nametert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCCN(c2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H26BrN3O4/c1-18(2,3)26-17(23)20-9-8-13-5-4-10-21(12-13)16-11-14(19)6-7-15(16)22(24)25/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,20,23)
InChIKeyIQNFATYDWFUWMP-UHFFFAOYSA-N
XLogP4.49
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.49
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 N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
CID 89272020
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 178082221
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate (CID 68853923) is tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCCN(c2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate?
The InChIKey is IQNFATYDWFUWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-18(2,3)26-17(23)20-9-8-13-5-4-10-21(12-13)16-11-14(19)6-7-15(16)22(24)25/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate has a molecular weight of 428.33 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 68853923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).