4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid

C18H21N3O4 — CID 175292047

IUPAC4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid
SMILESCC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)O)CC1
InChIInChI=1S/C18H21N3O4/c1-13(18(25)7-9-20(10-8-18)17(23)24)21-12-19-15(11-16(21)22)14-5-3-2-4-6-14/h2-6,11-13,25H,7-10H2,1H3,(H,23,24)
InChIKeyDPCPHJZSFZPGMB-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.98
Rot. Bonds3

About 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid

4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid (PubChem CID 175292047) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid
PubChem CID175292047
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid
SMILESCC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)O)CC1
InChIInChI=1S/C18H21N3O4/c1-13(18(25)7-9-20(10-8-18)17(23)24)21-12-19-15(11-16(21)22)14-5-3-2-4-6-14/h2-6,11-13,25H,7-10H2,1H3,(H,23,24)
InChIKeyDPCPHJZSFZPGMB-UHFFFAOYSA-N
XLogP1.98
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid (CID 175292047) is 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid is CC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid?
The InChIKey is DPCPHJZSFZPGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13(18(25)7-9-20(10-8-18)17(23)24)21-12-19-15(11-16(21)22)14-5-3-2-4-6-14/h2-6,11-13,25H,7-10H2,1H3,(H,23,24).
What are the key properties of 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid?
4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175292047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).