1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid

C14H17BrN2O5 — CID 120525575

IUPAC1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1occc1Br
InChIInChI=1S/C14H17BrN2O5/c1-16(13(19)12-10(15)4-7-22-12)8-11(18)17-5-2-9(3-6-17)14(20)21/h4,7,9H,2-3,5-6,8H2,1H3,(H,20,21)
InChIKeyKUMYATKHIUEIDV-UHFFFAOYSA-N
MW373.20 g/mol
LogP1.44
Rot. Bonds4

About 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 120525575) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID120525575
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC Name1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1occc1Br
InChIInChI=1S/C14H17BrN2O5/c1-16(13(19)12-10(15)4-7-22-12)8-11(18)17-5-2-9(3-6-17)14(20)21/h4,7,9H,2-3,5-6,8H2,1H3,(H,20,21)
InChIKeyKUMYATKHIUEIDV-UHFFFAOYSA-N
XLogP1.44
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid (CID 120525575) is 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1occc1Br.
What is the InChIKey of 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is KUMYATKHIUEIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-16(13(19)12-10(15)4-7-22-12)8-11(18)17-5-2-9(3-6-17)14(20)21/h4,7,9H,2-3,5-6,8H2,1H3,(H,20,21).
What are the key properties of 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 373.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromofuran-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 120525575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).