2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane

C32H47Br3IN5O5 — CID 158487199

IUPAC2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Cc2cncc(Br)c2)CC1.CCI.Nc1cncc(Br)c1.O=C(O)CC1CCN(Br)CC1
InChIInChI=1S/C18H25BrN2O3.C7H12BrNO2.C5H5BrN2.C2H5I/c1-18(2,3)24-17(23)21-6-4-13(5-7-21)9-16(22)10-14-8-15(19)12-20-11-14;8-9-3-1-6(2-4-9)5-7(10)11;6-4-1-5(7)3-8-2-4;1-2-3/h8,11-13H,4-7,9-10H2,1-3H3;6H,1-5H2,(H,10,11);1-3H,7H2;2H2,1H3
InChIKeyHIFZNWVXSUUCHX-UHFFFAOYSA-N
MW948.37 g/mol
LogP8.34
Rot. Bonds6

About 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane

2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane (PubChem CID 158487199) has the molecular formula C32H47Br3IN5O5 and a molecular weight of 948.37 g/mol. Its IUPAC name is 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane.

Molecular Properties

Compound Name2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane
PubChem CID158487199
Molecular FormulaC32H47Br3IN5O5
Molecular Weight948.37 g/mol
Exact Mass945.02
IUPAC Name2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Cc2cncc(Br)c2)CC1.CCI.Nc1cncc(Br)c1.O=C(O)CC1CCN(Br)CC1
InChIInChI=1S/C18H25BrN2O3.C7H12BrNO2.C5H5BrN2.C2H5I/c1-18(2,3)24-17(23)21-6-4-13(5-7-21)9-16(22)10-14-8-15(19)12-20-11-14;8-9-3-1-6(2-4-9)5-7(10)11;6-4-1-5(7)3-8-2-4;1-2-3/h8,11-13H,4-7,9-10H2,1-3H3;6H,1-5H2,(H,10,11);1-3H,7H2;2H2,1H3
InChIKeyHIFZNWVXSUUCHX-UHFFFAOYSA-N
XLogP8.34
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.37
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane?
The IUPAC name of 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane (CID 158487199) is 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane.
What is the SMILES notation for 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane?
The canonical SMILES for 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane is CC(C)(C)OC(=O)N1CCC(CC(=O)Cc2cncc(Br)c2)CC1.CCI.Nc1cncc(Br)c1.O=C(O)CC1CCN(Br)CC1.
What is the InChIKey of 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane?
The InChIKey is HIFZNWVXSUUCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3.C7H12BrNO2.C5H5BrN2.C2H5I/c1-18(2,3)24-17(23)21-6-4-13(5-7-21)9-16(22)10-14-8-15(19)12-20-11-14;8-9-3-1-6(2-4-9)5-7(10)11;6-4-1-5(7)3-8-2-4;1-2-3/h8,11-13H,4-7,9-10H2,1-3H3;6H,1-5H2,(H,10,11);1-3H,7H2;2H2,1H3.
What are the key properties of 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane?
2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane has a molecular weight of 948.37 g/mol, XLogP of 8.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopiperidin-4-yl)acetic acid;5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;iodoethane is sourced from PubChem (CID 158487199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).