4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

C17H19N3O2 — CID 125003047

IUPAC4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1ccnc([C@@H]2CCN(Cc3ccc(C(=O)O)cc3)C2)n1
InChIInChI=1S/C17H19N3O2/c1-12-6-8-18-16(19-12)15-7-9-20(11-15)10-13-2-4-14(5-3-13)17(21)22/h2-6,8,15H,7,9-11H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeySOSHKBSGWAUURQ-OAHLLOKOSA-N
MW297.36 g/mol
LogP2.47
Rot. Bonds4

About 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 125003047) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID125003047
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1ccnc([C@@H]2CCN(Cc3ccc(C(=O)O)cc3)C2)n1
InChIInChI=1S/C17H19N3O2/c1-12-6-8-18-16(19-12)15-7-9-20(11-15)10-13-2-4-14(5-3-13)17(21)22/h2-6,8,15H,7,9-11H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeySOSHKBSGWAUURQ-OAHLLOKOSA-N
XLogP2.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]acetic acid
CID 124954393
4-methyl-2-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrimidine
CID 129406988
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
4-methyl-2-[(3R)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]pyrimidine
CID 124999909
2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 127246548
2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 124953007
4-methyl-2-[1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine
CID 110103691
4-methyl-2-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]pyrimidine
CID 124947102
3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 138021497
4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 136549785
2-[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 118739859
2-[(3R)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 125000961

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 125003047) is 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is Cc1ccnc([C@@H]2CCN(Cc3ccc(C(=O)O)cc3)C2)n1.
What is the InChIKey of 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is SOSHKBSGWAUURQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-6-8-18-16(19-12)15-7-9-20(11-15)10-13-2-4-14(5-3-13)17(21)22/h2-6,8,15H,7,9-11H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 297.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 125003047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).