2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid

C16H17N3O2 — CID 124975597

IUPAC2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC[C@@H]1c1ccncn1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-5-2-1-4-12(13)10-19-9-3-6-15(19)14-7-8-17-11-18-14/h1-2,4-5,7-8,11,15H,3,6,9-10H2,(H,20,21)/t15-/m1/s1
InChIKeyKZBJCEXNBCSUIN-OAHLLOKOSA-N
MW283.33 g/mol
LogP2.51
Rot. Bonds4

About 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid

2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 124975597) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID124975597
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC[C@@H]1c1ccncn1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-5-2-1-4-12(13)10-19-9-3-6-15(19)14-7-8-17-11-18-14/h1-2,4-5,7-8,11,15H,3,6,9-10H2,(H,20,21)/t15-/m1/s1
InChIKeyKZBJCEXNBCSUIN-OAHLLOKOSA-N
XLogP2.51
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 95200148
4-(1-benzylpyrrolidin-2-yl)pyrimidine
CID 175656203
2-[[2-[6-(acetamidomethyl)-2-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 110107808
2-[[(2S)-2-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 124992115
4-[(2S)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine
CID 124954065
4-[(2R)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrimidine
CID 124954066
4-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrimidine
CID 95817567
4-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrimidine
CID 110254306
4-[(2S)-1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]pyrimidine
CID 124953340
2-(2-pyridin-2-ylpyrrolidin-1-yl)acetic acid
CID 131863720
4-[1-(furan-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 127244796
6-[[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]quinoline
CID 124986639

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid (CID 124975597) is 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC[C@@H]1c1ccncn1.
What is the InChIKey of 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is KZBJCEXNBCSUIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(21)13-5-2-1-4-12(13)10-19-9-3-6-15(19)14-7-8-17-11-18-14/h1-2,4-5,7-8,11,15H,3,6,9-10H2,(H,20,21)/t15-/m1/s1.
What are the key properties of 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid?
2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 124975597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).