tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate

C17H26BrN3O4 — CID 169408101

IUPACtert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(Br)nn1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26BrN3O4/c1-17(2,3)25-16(23)20-8-5-12(6-9-20)7-10-21-13(15(22)24-4)11-14(18)19-21/h11-12H,5-10H2,1-4H3
InChIKeyGNALVPBPBNNBCH-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 169408101) has the molecular formula C17H26BrN3O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID169408101
Molecular FormulaC17H26BrN3O4
Molecular Weight416.32 g/mol
Exact Mass415.11
IUPAC Nametert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(Br)nn1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26BrN3O4/c1-17(2,3)25-16(23)20-8-5-12(6-9-20)7-10-21-13(15(22)24-4)11-14(18)19-21/h11-12H,5-10H2,1-4H3
InChIKeyGNALVPBPBNNBCH-UHFFFAOYSA-N
XLogP3.47
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848
methyl 7-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 122458951
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103761220
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane
CID 145127359
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
tert-butyl 4-[2-(2,4,5-trimethylimidazol-1-yl)ethyl]piperidine-1-carboxylate
CID 23084142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate (CID 169408101) is tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate is COC(=O)c1cc(Br)nn1CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is GNALVPBPBNNBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O4/c1-17(2,3)25-16(23)20-8-5-12(6-9-20)7-10-21-13(15(22)24-4)11-14(18)19-21/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 416.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 169408101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).