tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate

C18H25BrN2O4 — CID 135073605

IUPACtert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate
SMILESCOC(=O)N(c1ccccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-16(22)20-11-9-13(10-12-20)21(17(23)24-4)15-8-6-5-7-14(15)19/h5-8,13H,9-12H2,1-4H3
InChIKeyBHBYEBTWXMPFIM-UHFFFAOYSA-N
MW413.31 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate

tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate (PubChem CID 135073605) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate
PubChem CID135073605
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Nametert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate
SMILESCOC(=O)N(c1ccccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-16(22)20-11-9-13(10-12-20)21(17(23)24-4)15-8-6-5-7-14(15)19/h5-8,13H,9-12H2,1-4H3
InChIKeyBHBYEBTWXMPFIM-UHFFFAOYSA-N
XLogP4.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate
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Tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate
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tert-butyl N-(1-(2-bromophenyl)pyrrolidin-3-yl)carbamate
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methyl N-(2-bromo-4-fluorophenyl)-N-cyclohexylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate (CID 135073605) is tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate is COC(=O)N(c1ccccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate?
The InChIKey is BHBYEBTWXMPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-16(22)20-11-9-13(10-12-20)21(17(23)24-4)15-8-6-5-7-14(15)19/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-N-methoxycarbonylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 135073605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).