1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid

C18H23NO4 — CID 119128018

IUPAC1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1
InChIInChI=1S/C18H23NO4/c20-16(21)14-5-4-10-19(13-14)17(22)18(8-11-23-12-9-18)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H,20,21)
InChIKeySQRWRTNWOJMKSX-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.06
Rot. Bonds3

About 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid

1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 119128018) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID119128018
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1
InChIInChI=1S/C18H23NO4/c20-16(21)14-5-4-10-19(13-14)17(22)18(8-11-23-12-9-18)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H,20,21)
InChIKeySQRWRTNWOJMKSX-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 119128019
morpholin-4-yl-[1-(1-phenylcyclobutanecarbonyl)piperidin-3-yl]methanone
CID 56807476
[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 71876645
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidine-3-carboxylic acid
CID 119167254
1-[1-(3-chlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167682
1-(4-aminooxane-4-carbonyl)piperidine-3-carboxylic acid
CID 115294492
(3S)-1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 115439749
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-phenyloxan-4-yl)methanone
CID 71785131
(3S)-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
CID 119174323
(4-phenyloxan-4-yl)-[(3R)-3-propan-2-yloxypyrrolidin-1-yl]methanone
CID 138002316

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid (CID 119128018) is 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1.
What is the InChIKey of 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is SQRWRTNWOJMKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-16(21)14-5-4-10-19(13-14)17(22)18(8-11-23-12-9-18)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H,20,21).
What are the key properties of 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid?
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119128018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).