1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C16H17N3O3 — CID 122048489

IUPAC1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(OCc3ccccc3)n2)C1
InChIInChI=1S/C16H17N3O3/c20-15(21)13-7-9-19(10-13)16-17-8-6-14(18-16)22-11-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2,(H,20,21)
InChIKeyHPKOAGDHEJPKSX-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.97
Rot. Bonds5

About 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid

1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122048489) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID122048489
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(OCc3ccccc3)n2)C1
InChIInChI=1S/C16H17N3O3/c20-15(21)13-7-9-19(10-13)16-17-8-6-14(18-16)22-11-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2,(H,20,21)
InChIKeyHPKOAGDHEJPKSX-UHFFFAOYSA-N
XLogP1.97
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid
CID 122106617
1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 122047372
1-(4-methoxypyrimidin-2-yl)-N-[(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 78892410
5-(4-phenylmethoxypyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 167985550
1-(6-phenylmethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533820
3-ethyl-1-(4-phenylmethoxypyrimidin-2-yl)imidazolidin-4-one
CID 133499773
1-[6-[(3-chlorophenyl)methoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid
CID 122048524
1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 115354736
1-(2-fluorophenyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 139003185
6-methyl-1-(2-phenylmethoxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 122113029
methyl 1-(4-aminopyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 116797068
2-[1-(4-propan-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 112636156

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 122048489) is 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nccc(OCc3ccccc3)n2)C1.
What is the InChIKey of 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is HPKOAGDHEJPKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(21)13-7-9-19(10-13)16-17-8-6-14(18-16)22-11-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2,(H,20,21).
What are the key properties of 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).