3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid

C18H23N3O4 — CID 119190939

IUPAC3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H23N3O4/c1-2-20(12-9-16(22)23)17(24)13-7-10-21(11-8-13)18-19-14-5-3-4-6-15(14)25-18/h3-6,13H,2,7-12H2,1H3,(H,22,23)
InChIKeySHISIPJVHHFXKV-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.37
Rot. Bonds6

About 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid

3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid (PubChem CID 119190939) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid
PubChem CID119190939
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H23N3O4/c1-2-20(12-9-16(22)23)17(24)13-7-10-21(11-8-13)18-19-14-5-3-4-6-15(14)25-18/h3-6,13H,2,7-12H2,1H3,(H,22,23)
InChIKeySHISIPJVHHFXKV-UHFFFAOYSA-N
XLogP2.37
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-butyl-N-phenylpiperidine-4-carboxamide
CID 24584534
N-(1-aminopropan-2-yl)-1-(1,3-benzoxazol-2-yl)-N-methylpiperidine-4-carboxamide;dihydrochloride
CID 119584379
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylpentanoic acid
CID 119191903
1-(1,3-benzoxazol-2-yl)-N-[2-(N-methylanilino)ethyl]piperidine-4-carboxamide
CID 24607473
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
1-(1,3-benzoxazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18145860
1-(1,3-benzoxazol-2-yl)-N-(1-ethylpiperidin-4-yl)piperidine-4-carboxamide
CID 42014957
1-(1,3-benzoxazol-2-yl)-N-methyl-N-[(1S,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 34581496
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid (CID 119190939) is 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid?
The InChIKey is SHISIPJVHHFXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-20(12-9-16(22)23)17(24)13-7-10-21(11-8-13)18-19-14-5-3-4-6-15(14)25-18/h3-6,13H,2,7-12H2,1H3,(H,22,23).
What are the key properties of 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid?
3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119190939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).