2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid

C19H31N3O3 — CID 122124203

IUPAC2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)NCC2CC3C=CC2CC3)CC1
InChIInChI=1S/C19H31N3O3/c1-2-21(13-18(23)24)17-7-9-22(10-8-17)19(25)20-12-16-11-14-3-5-15(16)6-4-14/h3,5,14-17H,2,4,6-13H2,1H3,(H,20,25)(H,23,24)
InChIKeyJCQDFRHJBJURGP-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.17
Rot. Bonds6

About 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid

2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122124203) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122124203
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)NCC2CC3C=CC2CC3)CC1
InChIInChI=1S/C19H31N3O3/c1-2-21(13-18(23)24)17-7-9-22(10-8-17)19(25)20-12-16-11-14-3-5-15(16)6-4-14/h3,5,14-17H,2,4,6-13H2,1H3,(H,20,25)(H,23,24)
InChIKeyJCQDFRHJBJURGP-UHFFFAOYSA-N
XLogP2.17
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122001416
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[3-[[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025782
2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid
CID 122011937
2-[ethyl-[1-[[1-(2-methylpropyl)cyclobutyl]methylcarbamoyl]piperidin-4-yl]amino]acetic acid
CID 122006152
2-[[1-[(3,4-dimethylcyclohexyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122009847
2-[ethyl-[1-[(1-methoxy-4-methylcyclohexyl)methylcarbamoyl]piperidin-4-yl]amino]acetic acid
CID 122012578
trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129469863
2-[ethyl-[1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122012539
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 128868999

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid (CID 122124203) is 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(C(=O)NCC2CC3C=CC2CC3)CC1.
What is the InChIKey of 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is JCQDFRHJBJURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-2-21(13-18(23)24)17-7-9-22(10-8-17)19(25)20-12-16-11-14-3-5-15(16)6-4-14/h3,5,14-17H,2,4,6-13H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 349.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122124203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).