benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate

C21H21BrN2O7 — CID 146268506

IUPACbenzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CCN(C(=O)OCc3ccccc3)CC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21BrN2O7/c1-29-20(25)16-11-19(17(22)12-18(16)24(27)28)31-15-7-9-23(10-8-15)21(26)30-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyHHAZSRNMFCXHBP-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.32
Rot. Bonds6

About benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate

benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate (PubChem CID 146268506) has the molecular formula C21H21BrN2O7 and a molecular weight of 493.31 g/mol. Its IUPAC name is benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate
PubChem CID146268506
Molecular FormulaC21H21BrN2O7
Molecular Weight493.31 g/mol
Exact Mass492.05
IUPAC Namebenzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CCN(C(=O)OCc3ccccc3)CC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21BrN2O7/c1-29-20(25)16-11-19(17(22)12-18(16)24(27)28)31-15-7-9-23(10-8-15)21(26)30-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyHHAZSRNMFCXHBP-UHFFFAOYSA-N
XLogP4.32
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976
methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate
CID 172696438
benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate
CID 172759704
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 170164257
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate
CID 68690350
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid
CID 146346055
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate (CID 146268506) is benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate is COC(=O)c1cc(OC2CCN(C(=O)OCc3ccccc3)CC2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate?
The InChIKey is HHAZSRNMFCXHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O7/c1-29-20(25)16-11-19(17(22)12-18(16)24(27)28)31-15-7-9-23(10-8-15)21(26)30-13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3.
What are the key properties of benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate?
benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate has a molecular weight of 493.31 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 146268506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).