5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid

C16H28N2O4 — CID 125435259

IUPAC5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
SMILESO=C(O)CCCC(=O)N1CCCO[C@H](CN2CCCCC2)C1
InChIInChI=1S/C16H28N2O4/c19-15(6-4-7-16(20)21)18-10-5-11-22-14(13-18)12-17-8-2-1-3-9-17/h14H,1-13H2,(H,20,21)/t14-/m1/s1
InChIKeyOHGWHMITDQXZBE-CQSZACIVSA-N
MW312.41 g/mol
LogP1.34
Rot. Bonds6

About 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid

5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid (PubChem CID 125435259) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
PubChem CID125435259
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
SMILESO=C(O)CCCC(=O)N1CCCO[C@H](CN2CCCCC2)C1
InChIInChI=1S/C16H28N2O4/c19-15(6-4-7-16(20)21)18-10-5-11-22-14(13-18)12-17-8-2-1-3-9-17/h14H,1-13H2,(H,20,21)/t14-/m1/s1
InChIKeyOHGWHMITDQXZBE-CQSZACIVSA-N
XLogP1.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 131929706
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-(4-carboxybutanoyl)piperidine-3-carboxylic acid
CID 54794401
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99973661
4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
CID 60662642
1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 99995760
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
6-[2-(2-methoxy-2-oxoethyl)morpholin-4-yl]-6-oxohexanoic acid
CID 115534065
5-oxo-5-(3-piperidin-1-ylpyrrolidin-1-yl)pentanoic acid
CID 63168015
5-(3-methoxycarbonylpiperidin-1-yl)-5-oxopentanoic acid
CID 115534000

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid?
The IUPAC name of 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid (CID 125435259) is 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid?
The canonical SMILES for 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid is O=C(O)CCCC(=O)N1CCCO[C@H](CN2CCCCC2)C1.
What is the InChIKey of 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid?
The InChIKey is OHGWHMITDQXZBE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H28N2O4/c19-15(6-4-7-16(20)21)18-10-5-11-22-14(13-18)12-17-8-2-1-3-9-17/h14H,1-13H2,(H,20,21)/t14-/m1/s1.
What are the key properties of 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid?
5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid is sourced from PubChem (CID 125435259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).