3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid

C17H24N2O4 — CID 120536810

IUPAC3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1noc2c1CCCCC2
InChIInChI=1S/C17H24N2O4/c20-15(21)10-9-12-6-4-5-11-19(12)17(22)16-13-7-2-1-3-8-14(13)23-18-16/h12H,1-11H2,(H,20,21)
InChIKeyFDJKVSYIMWVOHN-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.80
Rot. Bonds4

About 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid

3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 120536810) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID120536810
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1noc2c1CCCCC2
InChIInChI=1S/C17H24N2O4/c20-15(21)10-9-12-6-4-5-11-19(12)17(22)16-13-7-2-1-3-8-14(13)23-18-16/h12H,1-11H2,(H,20,21)
InChIKeyFDJKVSYIMWVOHN-UHFFFAOYSA-N
XLogP2.80
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid with MolForge

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Related Compounds

N-[[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 154780932
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CID 124572810
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 120949851
3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 126429843
3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124512417
3-[1-[3-(oxolan-2-yl)propanoyl]piperidin-2-yl]propanoic acid
CID 62217111
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 62792156
3-[1-(3-bromopyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 107517068
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
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3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid (CID 120536810) is 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1C(=O)c1noc2c1CCCCC2.
What is the InChIKey of 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is FDJKVSYIMWVOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c20-15(21)10-9-12-6-4-5-11-19(12)17(22)16-13-7-2-1-3-8-14(13)23-18-16/h12H,1-11H2,(H,20,21).
What are the key properties of 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid?
3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 120536810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).