4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid

C18H21N3O3 — CID 56894504

IUPAC4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid
SMILESCOCc1ncc(CN2CCC(c3ccc(C(=O)O)cc3)C2)cn1
InChIInChI=1S/C18H21N3O3/c1-24-12-17-19-8-13(9-20-17)10-21-7-6-16(11-21)14-2-4-15(5-3-14)18(22)23/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,22,23)
InChIKeyWXBULCIQCGEUPX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.31
Rot. Bonds6

About 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid

4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 56894504) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid
PubChem CID56894504
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid
SMILESCOCc1ncc(CN2CCC(c3ccc(C(=O)O)cc3)C2)cn1
InChIInChI=1S/C18H21N3O3/c1-24-12-17-19-8-13(9-20-17)10-21-7-6-16(11-21)14-2-4-15(5-3-14)18(22)23/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,22,23)
InChIKeyWXBULCIQCGEUPX-UHFFFAOYSA-N
XLogP2.31
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
CID 97187836
[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70780530
4-[[2-(methoxymethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoic acid
CID 136556821
2-[5-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119074186
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725305
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
CID 54099067
4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56888182
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid (CID 56894504) is 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid is COCc1ncc(CN2CCC(c3ccc(C(=O)O)cc3)C2)cn1.
What is the InChIKey of 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is WXBULCIQCGEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-12-17-19-8-13(9-20-17)10-21-7-6-16(11-21)14-2-4-15(5-3-14)18(22)23/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,22,23).
What are the key properties of 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid?
4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56894504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).